ID: ALA14658

Max Phase: Preclinical

Molecular Formula: C12H4Cl6

Molecular Weight: 360.88

Molecule Type: Small molecule

Representations

Synonyms (2): 3,4,5,3',4',5'-Hexachloro-Biphenyl | 3,4,5,3',4',5'-Hexachloro-Biphenyl(345Hcb)
Synonyms from Alternative Forms(2):

Canonical SMILES:  Clc1cc(-c2cc(Cl)c(Cl)c(Cl)c2)cc(Cl)c1Cl

Standard InChI:  InChI=1S/C12H4Cl6/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4H

Standard InChI Key:  ZHLICBPIXDOFFG-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: 360.88

Molecular Weight (Monoisotopic): 357.8444

AlogP: 7.27

#Rotatable Bonds: 1

Polar Surface Area: 0.00

Molecular Species:

HBA: 0

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 0

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.24

CX LogD: 7.24

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.47

Np Likeness Score: -0.34

References

1. Khadikar PV, Singh S, Shrivastava A..  (2002)  Novel estimation of lipophilic behaviour of polychlorinated biphenyls.,  12  (7): [PMID:11909732] [10.1016/s0960-894x(02)00086-0]

2. 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]

3. 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]

4. 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