ID: ALA2424843

Max Phase: Preclinical

Molecular Formula: C11H15BrO

Molecular Weight: 243.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1c(C(C)C)ccc(C)c1Br

Standard InChI:  InChI=1S/C11H15BrO/c1-7(2)9-6-5-8(3)10(12)11(9)13-4/h5-7H,1-4H3

Standard InChI Key:  VPIVLJQALIDGMH-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: 243.14

Molecular Weight (Monoisotopic): 242.0306

AlogP: 3.89

#Rotatable Bonds: 2

Polar Surface Area: 9.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.34

CX LogD: 4.34

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.77

Np Likeness Score: 0.08

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