CAS RN: 51545-36-9
Tris-(p-cyanophenyl)amin-Radikalkation
Product Availability
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3 package records3 with current stock1 grade group
- Product code: LINT887526
51545-36-9 / 4-(4-cyano-N-(4-cyanophenyl)anilino)benzonitrile
Basic Information
CAS
51545-36-9
Multi CAS
No
Molecular Formula
C21H12N4
Molecular Weight
320.300000
Exact Mass
320.106196
InChI
InChI=1S/C21H12N4/c22-13-16-1-7-19(8-2-16)25(20-9-3-17(14-23)4-10-20)21-11-5-18(15-24)6-12-21/h1-12H
InChIKey
UIPCEBQPPGLTFZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
18
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
95.27
TPSA
74.61
LogP / Solubility
WLOGP
4.77
MLOGP
4.21
XLogP3
4.3
Consensus LogP
4.43
Log S (ESOL)
-5.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.63
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)
-1.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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