CAS RN: 5216-36-4
4,4′-DICYANOSTILBENE
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS5216-36-4
- Purity/Analytical Methods: >99.0%
5216-36-4 / 4-[2-(4-cyanophenyl)ethynyl]benzonitrile
Basic Information
CAS
5216-36-4
Multi CAS
Yes
Molecular Formula
C16H8N2
Molecular Weight
228.250000
Exact Mass
228.068748
InChI
InChI=1S/C16H8N2/c17-11-15-7-3-13(4-8-15)1-2-14-5-9-16(12-18)10-6-14/h3-10H
InChIKey
RODZDHZWUDEBGU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
68.29
TPSA
47.58
LogP / Solubility
WLOGP
2.83
MLOGP
2.49
XLogP3
3.4
Consensus LogP
2.91
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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