ID: ALA251643

Max Phase: Preclinical

Molecular Formula: C13H18ClNO

Molecular Weight: 239.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1

Standard InChI:  InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/t9-/m1/s1

Standard InChI Key:  SNPPWIUOZRMYNY-SECBINFHSA-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: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 239.75

Molecular Weight (Monoisotopic): 239.1077

AlogP: 3.30

#Rotatable Bonds: 3

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.22

CX LogP: 3.27

CX LogD: 2.39

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.82

Np Likeness Score: -0.88

References

1. Moda TL, Montanari CA, Andricopulo AD..  (2007)  Hologram QSAR model for the prediction of human oral bioavailability.,  15  (24): [PMID:17870541] [10.1016/j.bmc.2007.08.060]

2. Shi Y, Dinh J, Pelletier R, Raccor B, Yusuff N, Morgan AJ, Harbeson S, Uttamsingh V, Totah RA..  (2022)  Selective deuteration of bupropion slows epimerization and reduces metabolism.,  76  [PMID:36174836] [10.1016/j.bmcl.2022.129009]

Source

Source(1):

• Scientific Literature