3,5-Dichloro-biphenyl-4-ol

ID: ALA83669

Chembl Id: CHEMBL83669

Cas Number: 1137-59-3

PubChem CID: 70820

Max Phase: Preclinical

Molecular Formula: C12H8Cl2O

Molecular Weight: 239.10

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1c(Cl)cc(-c2ccccc2)cc1Cl

Standard InChI:  InChI=1S/C12H8Cl2O/c13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8/h1-7,15H

Standard InChI Key:  HHFXDKAXCKUSIV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA83669

   4-Hydroxy-3,5-dichlorobiphenyl

Molecule Features

Natural Product: Yes

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

Calculated Properties

Molecular Weight: 239.10

Molecular Weight (Monoisotopic): 237.9952

AlogP: 4.37

#Rotatable Bonds: 1

Polar Surface Area: 20.23

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.42

CX Basic pKa: ┄

CX LogP: 4.52

CX LogD: 3.53

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.78

Np Likeness Score: -0.33

References

1. Pedersen LG, Darden TA, Oatley SJ, McKinney JD..  (1986)  A theoretical study of the binding of polychlorinated biphenyls (PCBs), dibenzodioxins, and dibenzofuran to human plasma prealbumin.,  29  (12): [PMID:3097319] [10.1021/jm00162a006]

2. Rickenbacher U, McKinney JD, Oatley SJ, Blake CC..  (1986)  Structurally specific binding of halogenated biphenyls to thyroxine transport protein.,  29  (5): [PMID:3009810] [10.1021/jm00155a010]

3. McKinney J, Fannin R, Jordan S, Chae K, Rickenbacher U, Pedersen L..  (1987)  Polychlorinated biphenyls and related compound interactions with specific binding sites for thyroxine in rat liver nuclear extracts.,  30  (1): [PMID:3100800] [10.1021/jm00384a014]

Source

Source(1):

• Scientific Literature