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Pharmaceutical impurity

Bictegravir Metabolite M15

Bictegravir Metabolite M15 is listed in the pharmaceutical impurity collection under CAS 2365156-60-9. Its represented structure has formula C27H26F3N3O11 and a calculated molecular weight of 625.51 g/mol.

2D chemical structure

O N H F F F N O O O O H O H O H O H O O N O H H H ( S ) ( S ) ( S ) ( S ) ( R ) ( S ) ( R ) ( R )

Chemical identity

Catalog name
Bictegravir Metabolite M15
Common name
Bictegravir Metabolite M15
Chemical name
(2S,3S,4S,5R,6S)-6-[[(1S,11R,13R)-3,6-dioxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-dien-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS
2365156-60-9
SMILES
O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2
InChI
InChI=1S/C27H26F3N3O11/c28-9-3-14(29)12(15(30)4-9)6-31-24(38)13-7-32-8-16-33(10-1-2-11(5-10)42-16)25(39)17(32)22(18(13)34)43-27-21(37)19(35)20(36)23(44-27)26(40)41/h3-4,7,10-11,16,19-21,23,27,35-37H,1-2,5-6,8H2,(H,31,38)(H,40,41)/t10-,11+,16+,19-,20-,21+,23-,27+/m0/s1
InChIKey
ADNKJYGVXJPWAW-JKLDJCBUSA-N

Record ID: Aac9354da8fa7

Computed properties

C27H26F3N3O11 Molecular formula
625.509 g/molMolecular weight
625.1519 DaMonoisotopic exact mass
197.09 ŲTopological polar surface area
-0.8002 Calculated LogP (Wildman–Crippen)
135.6029 cm³/molMolar refractivity (Wildman–Crippen)
10 countHydrogen-bond acceptors
5 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 3 6 9 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C F H N O 0 6 12 18 24 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight625.50992.90
Calculated LogP (Wildman–Crippen)-0.80028.62
Topological polar surface area197.0995.02
Hydrogen-bond acceptors1093.21
Hydrogen-bond donors594.13
Rotatable bonds (strict)669.73

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC27H26F3N3O11dimensionless
Molecular weight625.509g/mol
Monoisotopic exact mass625.1519Da
Topological polar surface area197.09Ų
Calculated LogP (Wildman–Crippen)-0.8002dimensionless
Molar refractivity (Wildman–Crippen)135.6029cm³/mol
Hydrogen-bond acceptors10count
Hydrogen-bond donors5count
Rotatable bonds (strict)6count
Heavy atoms44count
Heteroatoms17count
Rings6count
Aromatic rings2count
Aliphatic rings4count
Saturated rings3count
Aromatic heterocycles1count
Aliphatic heterocycles3count
Saturated heterocycles2count
Aromatic carbocycles1count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms0.4815fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters8count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms2count
Labute approximate surface area244.7038Ų
Valence electrons236count
Radical electrons0count
Bertz complexity1,579.6057index
Balaban J1.3909index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Bictegravir Metabolite M15

Qualification and safety assessment of Bictegravir Metabolite M15

Explore toxicological qualification of Bictegravir Metabolite M15 and ICH M7 mutagenic impurity assessment of Bictegravir Metabolite M15 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Bictegravir Metabolite M15 and acceptable intake and limit justification for Bictegravir Metabolite M15. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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