![CAS 867349-78-8 4-[4-(4-cyanophenyl)-2,1,3-benzothiadiazol-7-yl]benzonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/867349-78-8.png)
CAS RN: 867349-78-8
4-[4-(4-cyanophenyl)-2,1,3-benzothiadiazol-7-yl]benzonitrile
Product Availability
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2 package records0 with current stock1 grade group
- Product code: LINC887141
867349-78-8 / 4-[4-(4-cyanophenyl)-2,1,3-benzothiadiazol-7-yl]benzonitrile
Basic Information
CAS
867349-78-8
Multi CAS
No
Molecular Formula
C20H10N4S
Molecular Weight
338.400000
Exact Mass
338.062618
InChI
InChI=1S/C20H10N4S/c21-11-13-1-5-15(6-2-13)17-9-10-18(20-19(17)23-25-24-20)16-7-3-14(12-22)4-8-16/h1-10H
InChIKey
LLTZHMPIBNBPDK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
21
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
97.72
TPSA
73.36
LogP / Solubility
WLOGP
4.77
MLOGP
4.21
XLogP3
4.5
Consensus LogP
4.49
Log S (ESOL)
-5.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.06
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
No
Log Kp (skin permeation)
-1.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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