CAS RN: 789-02-6

o,p’-DDT Standard, Analysis Standard

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  • Product code: LIND807693
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789-02-6 / 1-chloro-2-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene

Standard CAS: 789-02-6 Multi CAS: Yes

Basic Information

CAS
789-02-6
Multi CAS
Yes
Molecular Formula
C14H9CL5
Molecular Weight
354.500000
Exact Mass
353.911739
InChI
InChI=1S/C14H9Cl5/c15-10-7-5-9(6-8-10)13(14(17,18)19)11-3-1-2-4-12(11)16/h1-8,13H
InChIKey
CVUGPAFCQJIYDT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
2
Molar refractivity
85.04
TPSA
0.0000

LogP / Solubility

WLOGP
6.5
MLOGP
5.73
XLogP3
6.7
Consensus LogP
6.31
Log S (ESOL)
-6.47
Class (ESOL)
Insoluble
Log S (Ali)
-7.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.6
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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