CAS RN: 138662-62-1
(S)-2-amino-3,3-diphenyl-propanoic acid hydrochloride
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS138662-62-1
- Purity/Analytical Methods: >99.0%
138662-62-1 / (2S)-2-amino-3,3-diphenylpropanoic acid;hydrochloride
Basic Information
CAS
138662-62-1
Multi CAS
No
Molecular Formula
C15H16ClNO2
Molecular Weight
277.740000
Exact Mass
277.086956
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)[C@@H](C(=O)O)N.Cl
InChI
InChI=1S/C15H15NO2.ClH/c16-14(15(17)18)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h1-10,13-14H,16H2,(H,17,18);1H/t14-;/m0./s1
InChIKey
SKIHATSEIBREBX-UQKRIMTDSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
77.59
TPSA
63.32
LogP / Solubility
WLOGP
2.65
MLOGP
2.34
XLogP3
2.65
Consensus LogP
2.55
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.15
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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