ID: ALA3989483

Max Phase: Phase

Molecular Formula: C16H21NO

Molecular Weight: 243.35

Molecule Type: Small molecule

Representations

Synonyms (2): IDS-NN-006 | NIH-7539
Synonyms from Alternative Forms(2):

Canonical SMILES:  Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3

Standard InChI:  InChI=1S/C16H21NO/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17-18H,1-3,6-9H2/t13-,15+,16+/m0/s1

Standard InChI Key:  IYNWSQDZXMGGGI-NUEKZKHPSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 243.35

Molecular Weight (Monoisotopic): 243.1623

AlogP: 2.74

#Rotatable Bonds: 0

Polar Surface Area: 32.26

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.89

CX Basic pKa: 10.60

CX LogP: 2.36

CX LogD: 0.30

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.73

Np Likeness Score: 1.71

References

1. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

2. Meyer MJ, Neumann VE, Friesacher HR, Zdrazil B, Brockmöller J, Tzvetkov MV..  (2019)  Opioids as Substrates and Inhibitors of the Genetically Highly Variable Organic Cation Transporter OCT1.,  62  (21): [PMID:31597043] [10.1021/acs.jmedchem.9b01301]

Source

Source(2):

• Scientific Literature
• USP Dictionary of USAN and International Drug Names