ID: ALA3277522

Max Phase: Preclinical

Molecular Formula: C18H26INO

Molecular Weight: 272.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[N+]1(C)CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.[I-]

Standard InChI:  InChI=1S/C18H25NO.HI/c1-19(2)10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20)12-16(13)18;/h6-7,12,15,17H,3-5,8-11H2,1-2H3;1H/t15-,17+,18+;/m0./s1

Standard InChI Key:  NGVASEFMHSXBDE-FLCXFYETSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 272.41

Molecular Weight (Monoisotopic): 272.2009

AlogP: 3.23

#Rotatable Bonds: 0

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.09

CX Basic pKa:

CX LogP: -0.81

CX LogD: -0.72

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.72

Np Likeness Score: 1.73

References

1. Opheim KE, Cox BM..  (1976)  Stereospecific interaction of the quaternized opiate, N-methyllevorphanol, with opiate receptors.,  19  (6): [PMID:950661] [10.1021/jm00228a029]

Source

Source(1):

• Scientific Literature