ID: ALA355539

Max Phase: Preclinical

Molecular Formula: C13H15NO3

Molecular Weight: 233.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(CN(C)C)cc(=O)oc2c1

Standard InChI:  InChI=1S/C13H15NO3/c1-14(2)8-9-6-13(15)17-12-7-10(16-3)4-5-11(9)12/h4-7H,8H2,1-3H3

Standard InChI Key:  LXMHUJTYIQLCAN-UHFFFAOYSA-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: 233.27

Molecular Weight (Monoisotopic): 233.1052

AlogP: 1.86

#Rotatable Bonds: 3

Polar Surface Area: 42.68

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.21

CX LogP: 1.35

CX LogD: 0.48

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.76

Np Likeness Score: -0.53

References

1. Venhorst J, ter Laak AM, Commandeur JN, Funae Y, Hiroi T, Vermeulen NP..  (2003)  Homology modeling of rat and human cytochrome P450 2D (CYP2D) isoforms and computational rationalization of experimental ligand-binding specificities.,  46  (1): [PMID:12502361] [10.1021/jm0209578]

Source

Source(1):

• Scientific Literature