API & reference standards

Bictegravir

Bictegravir is listed in the API and reference-standard collection under CAS 1611493-60-7. Its represented structure has formula C21H18F3N3O5 and a calculated molecular weight of 449.38 g/mol.

2D chemical structure

Chemical identity

Catalog name: Bictegravir
Common name: Bictegravir
Chemical name: Not available
CAS: 1611493-60-7
SMILES: O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2
InChI: InChI=1S/C21H18F3N3O5/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30)/t10-,11+,16+/m0/s1
InChIKey: SOLUWJRYJLAZCX-LYOVBCGYSA-N
Associated API: Bictegravir

Record ID: A9ac9abcfb1ef

Computed properties

C21H18F3N3O5 Molecular formula

449.385 g/molMolecular weight

449.1199 DaMonoisotopic exact mass

100.87 Å²Topological polar surface area

1.6344 Calculated LogP (Wildman–Crippen)

102.3225 cm³/molMolar refractivity (Wildman–Crippen)

5 countHydrogen-bond acceptors

2 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

Structural feature counts

Element composition

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

Descriptor	Value	Percentile
Molecular weight	449.385	78.58
Calculated LogP (Wildman–Crippen)	1.6344	35.88
Topological polar surface area	100.87	72.67
Hydrogen-bond acceptors	5	65.12
Hydrogen-bond donors	2	64.87
Rotatable bonds (strict)	3	37.08

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C21H18F3N3O5	dimensionless
Molecular weight	449.385	g/mol
Monoisotopic exact mass	449.1199	Da
Topological polar surface area	100.87	Å²
Calculated LogP (Wildman–Crippen)	1.6344	dimensionless
Molar refractivity (Wildman–Crippen)	102.3225	cm³/mol
Hydrogen-bond acceptors	5	count
Hydrogen-bond donors	2	count
Rotatable bonds (strict)	3	count
Heavy atoms	32	count
Heteroatoms	11	count
Rings	5	count
Aromatic rings	2	count
Aliphatic rings	3	count
Saturated rings	2	count
Aromatic heterocycles	1	count
Aliphatic heterocycles	2	count
Saturated heterocycles	1	count
Aromatic carbocycles	1	count
Aliphatic carbocycles	1	count
Fraction of sp³ carbon atoms	0.381	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	3	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	2	count
Labute approximate surface area	178.7487	Å²
Valence electrons	168	count
Radical electrons	0	count
Bertz complexity	1,190.892	index
Balaban J	1.439	index

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

PDE, HBEL and impurity assessment for Bictegravir

For a substance-specific assessment, request a PDE report for Bictegravir or explore HBEL derivation for Bictegravir. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Bictegravir and qualification of impurities related to Bictegravir.

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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