CAS RN: 80971-95-5
3-AMINO-3-(4-CYANOPHENYL)PROPANOIC ACID
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS80971-95-5
- Purity/Analytical Methods: >99.0%
80971-95-5 / (3R)-3-amino-3-(4-cyanophenyl)propanoic acid
Basic Information
CAS
80971-95-5
Multi CAS
Yes
Molecular Formula
C10H10N2O2
Molecular Weight
190.200000
Exact Mass
190.074228
InChI
InChI=1S/C10H10N2O2/c11-6-7-1-3-8(4-2-7)9(12)5-10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m1/s1
InChIKey
JFPLLJRLBHIJPS-SECBINFHSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
50.34
TPSA
87.11
LogP / Solubility
WLOGP
1.03
MLOGP
0.91
XLogP3
-1.7
Consensus LogP
0.08
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.11
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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