[14C]-2-amino-2-[2-(4-octylphenyl)ethyl]-1,3-propanediol hydrochloride

ID: ALA3526818

Chembl Id: CHEMBL3526818

PubChem CID: 118753163

Max Phase: Preclinical

Molecular Formula: C19H34ClNO2

Molecular Weight: 307.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCc1ccc(CC[14C](N)(CO)CO)cc1.Cl

Standard InChI:  InChI=1S/C19H33NO2.ClH/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22;/h9-12,21-22H,2-8,13-16,20H2,1H3;1H/i19+2;

Standard InChI Key:  SWZTYAVBMYWFGS-PPEDPTGTSA-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

Calculated Properties

Molecular Weight: 307.48

Molecular Weight (Monoisotopic): 307.2511

AlogP: 3.20

#Rotatable Bonds: 12

Polar Surface Area: 66.48

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.38

CX LogP: 4.06

CX LogD: 2.12

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.52

Np Likeness Score: 0.66

References

1. Jin Y, Zollinger M, Borell H, Zimmerlin A, Patten CJ..  (2011)  CYP4F enzymes are responsible for the elimination of fingolimod (FTY720), a novel treatment of relapsing multiple sclerosis.,  39  (2): [PMID:21045201] [10.1124/dmd.110.035378]

Source

Source(1):

• Scientific Literature