ID: ALA2047942

Max Phase: Preclinical

Molecular Formula: C12H13ClO2

Molecular Weight: 224.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C(=O)CC)C(O)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C12H13ClO2/c1-3-11(14)8(2)12(15)9-4-6-10(13)7-5-9/h4-7,12,15H,2-3H2,1H3

Standard InChI Key:  HEDPGLCHZDEUIN-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: 224.69

Molecular Weight (Monoisotopic): 224.0604

AlogP: 2.91

#Rotatable Bonds: 4

Polar Surface Area: 37.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.65

CX Basic pKa:

CX LogP: 3.07

CX LogD: 3.07

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.80

Np Likeness Score: -0.02

References

1. Lima-Junior CG, Vasconcellos ML..  (2012)  Morita-Baylis-Hillman adducts: biological activities and potentialities to the discovery of new cheaper drugs.,  20  (13): [PMID:22632793] [10.1016/j.bmc.2012.04.061]

Source

Source(1):

• Scientific Literature