CAS RN: 126746-20-1
AMINO(4-ISOPROPYLPHENYL)ACETIC ACID
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS126746-20-1
- Purity/Analytical Methods: >99.0%
126746-20-1 / 2-amino-2-(4-propan-2-ylphenyl)acetic acid
Basic Information
CAS
126746-20-1
Multi CAS
No
Molecular Formula
C11H15NO2
Molecular Weight
193.240000
Exact Mass
193.110279
SMILES
CC(C)C1=CC=C(C=C1)C(C(=O)O)N
InChI
InChI=1S/C11H15NO2/c1-7(2)8-3-5-9(6-4-8)10(12)11(13)14/h3-7,10H,12H2,1-2H3,(H,13,14)
InChIKey
UTHDNBNSZXJSDC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
55.1
TPSA
63.32
LogP / Solubility
WLOGP
1.89
MLOGP
1.67
XLogP3
-0.6
Consensus LogP
0.99
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
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)
-2.55
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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