![CAS 876063-64-8 4′-(TribroMoMethyl)-[1,1′-biphenyl]-2-carbonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/876063-64-8.gif)
CAS RN: 876063-64-8
4′-(TribroMoMethyl)-[1,1′-biphenyl]-2-carbonitrile
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS876063-64-8
- Purity/Analytical Methods: >99.0%
876063-64-8 / 2-[4-(tribromomethyl)phenyl]benzonitrile
Basic Information
CAS
876063-64-8
Multi CAS
No
Molecular Formula
C14H8BR3N
Molecular Weight
429.930000
Exact Mass
428.818640
InChI
InChI=1S/C14H8Br3N/c15-14(16,17)12-7-5-10(6-8-12)13-4-2-1-3-11(13)9-18/h1-8H
InChIKey
ZMOBZMJHPMWMLQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
85.05
TPSA
23.79
LogP / Solubility
WLOGP
5.52
MLOGP
4.89
XLogP3
5.4
Consensus LogP
5.27
Log S (ESOL)
-6.41
Class (ESOL)
Insoluble
Log S (Ali)
-7.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.16
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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