CAS RN: 31661-58-2
Benzenamine, 2,2′-(1,3-butadiyne-1,4-diyl)bis-
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS31661-58-2
- Purity/Analytical Methods: >99.0%
31661-58-2 / 2-[4-(2-aminophenyl)buta-1,3-diynyl]aniline
Basic Information
CAS
31661-58-2
Multi CAS
No
Molecular Formula
C16H12N2
Molecular Weight
232.280000
Exact Mass
232.100048
InChI
InChI=1S/C16H12N2/c17-15-11-5-3-9-13(15)7-1-2-8-14-10-4-6-12-16(14)18/h3-6,9-12H,17-18H2
InChIKey
ZGADPHGEVFIWAD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
75.46
TPSA
52.04
LogP / Solubility
WLOGP
2.25
MLOGP
1.99
XLogP3
3
Consensus LogP
2.41
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.04
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)
-2.54
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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