CAS RN: 62653-26-3
2-AMINO-3,3-DIPHENYL-PROPIONIC ACID
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS62653-26-3
- Purity/Analytical Methods: >99.0%
62653-26-3 / (2S)-2-amino-3,3-diphenylpropanoic acid
Basic Information
CAS
62653-26-3
Multi CAS
Yes
Molecular Formula
C15H15NO2
Molecular Weight
241.280000
Exact Mass
241.110279
InChI
InChI=1S/C15H15NO2/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)
InChIKey
PECGVEGMRUZOML-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
70.34
TPSA
63.32
LogP / Solubility
WLOGP
2.23
MLOGP
1.97
Consensus LogP
1.4
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
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)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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