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API & reference standards

Naloxone

Naloxone is listed in the API and reference-standard collection. Its represented structure has formula C19H21NO4 and a calculated molecular weight of 327.38 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Naloxone
Common name
Naloxone
Chemical name
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CAS
Not available
SMILES
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChI
InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
InChIKey
UZHSEJADLWPNLE-GRGSLBFTSA-N

Record ID: A8c848fd8cb82

Computed properties

C19H21NO4 Molecular formula
327.38 g/molMolecular weight
327.1471 DaMonoisotopic exact mass
70 ŲTopological polar surface area
1.3014 Calculated LogP (Wildman–Crippen)
87.2706 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

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

Structural feature counts

0 2 4 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 5 10 15 20 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 weight327.3852.26
Calculated LogP (Wildman–Crippen)1.301430.13
Topological polar surface area7049.95
Hydrogen-bond acceptors565.12
Hydrogen-bond donors264.87
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC19H21NO4dimensionless
Molecular weight327.38g/mol
Monoisotopic exact mass327.1471Da
Topological polar surface area70Ų
Calculated LogP (Wildman–Crippen)1.3014dimensionless
Molar refractivity (Wildman–Crippen)87.2706cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors2count
Rotatable bonds (strict)2count
Heavy atoms24count
Heteroatoms5count
Rings5count
Aromatic rings1count
Aliphatic rings4count
Saturated rings2count
Aromatic heterocycles0count
Aliphatic heterocycles2count
Saturated heterocycles1count
Aromatic carbocycles1count
Aliphatic carbocycles2count
Fraction of sp³ carbon atoms0.5263fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters4count
Unspecified atom stereocenters0count
Spiro atoms1count
Bridgehead atoms2count
Labute approximate surface area140.0861Ų
Valence electrons126count
Radical electrons0count
Bertz complexity774.8754index
Balaban J1.7969index

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 Naloxone

PDE, HBEL and impurity assessment for Naloxone

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

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

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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