ID: ALA2424839

Max Phase: Preclinical

Molecular Formula: C10H12Cl2O

Molecular Weight: 219.11

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(Cl)cc(C(C)C)c(O)c1Cl

Standard InChI:  InChI=1S/C10H12Cl2O/c1-5(2)7-4-8(11)6(3)9(12)10(7)13/h4-5,13H,1-3H3

Standard InChI Key:  CYGUMMSGHYGMAQ-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: 219.11

Molecular Weight (Monoisotopic): 218.0265

AlogP: 4.13

#Rotatable Bonds: 1

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.06

CX Basic pKa:

CX LogP: 4.64

CX LogD: 4.55

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.75

Np Likeness Score: -0.02

References

1. Kaur R, Darokar MP, Chattopadhyay SK, Krishna V, Ahmad A.  (2013)  Synthesis of halogenated derivatives of thymol and their antimicrobial activities,  [10.1007/s00044-013-0809-8]

Source

Source(1):

• Scientific Literature