CAS RN: 916198-97-5
γ-AMino-benzenepentanoic Acid
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS916198-97-5
- Purity/Analytical Methods: >99.0%
916198-97-5 / 4-amino-5-phenylpentanoic acid
Basic Information
CAS
916198-97-5
Multi CAS
Yes
Molecular Formula
C11H15NO2
Molecular Weight
193.240000
Exact Mass
193.110279
InChI
InChI=1S/C11H15NO2/c12-10(6-7-11(13)14)8-9-4-2-1-3-5-9/h1-5,10H,6-8,12H2,(H,13,14)/t10-/m0/s1
InChIKey
URBAOHLJWLYLQE-JTQLQIEISA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
54.99
TPSA
63.32
LogP / Solubility
WLOGP
1.42
MLOGP
1.25
XLogP3
-1.1
Consensus LogP
0.52
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.89
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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