CAS RN: 52709-85-0
4-Cyano-4′-nonylbiphenyl
Product Availability
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3 package records2 with current stock2 grade groups
- Product code: ICTC3268
- Purity/Analytical Methods: >98.0%(GC)
52709-85-0 / 4-(4-nonylphenyl)benzonitrile
Basic Information
CAS
52709-85-0
Multi CAS
Yes
Molecular Formula
C22H27N
Molecular Weight
305.500000
Exact Mass
305.214350
InChI
InChI=1S/C22H27N/c1-2-3-4-5-6-7-8-9-19-10-14-21(15-11-19)22-16-12-20(18-23)13-17-22/h10-17H,2-9H2,1H3
InChIKey
REDSMJNHKIHBTE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
9
H-bond acceptors
1
Molar refractivity
98.29
TPSA
23.79
LogP / Solubility
WLOGP
6.52
MLOGP
5.75
XLogP3
7.9
Consensus LogP
6.72
Log S (ESOL)
-5.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.14
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.04
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
2.5
