ID: ALA79701

Max Phase: Preclinical

Molecular Formula: C12H8Cl2O

Molecular Weight: 239.10

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1c(Cl)cc(Cl)cc1-c1ccccc1

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

Standard InChI Key:  AFXPPGXJWHJULD-UHFFFAOYSA-N

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

Properties

Molecular Weight: 239.10

Molecular Weight (Monoisotopic): 237.9952

AlogP: 4.37

#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: 7.20

CX Basic pKa:

CX LogP: 4.52

CX LogD: 4.12

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.78

Np Likeness Score: -0.31

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