ID: ALA5220410

Max Phase: Preclinical

Molecular Formula: C13H18ClNO

Molecular Weight: 239.75

Representations

Canonical SMILES:  [2H]C([2H])([2H])C(N[C@]([2H])(C)C(=O)c1cccc(Cl)c1)(C([2H])([2H])[2H])C([2H])([2H])[2H]

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/i2D3,3D3,4D3,9D

Standard InChI Key:  SNPPWIUOZRMYNY-JGVQANRZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

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. 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