CAS RN: 157142-48-8
2-AMINO-2-(4-METHYLPHENYL)ETHANOL
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS157142-48-8
- Purity/Analytical Methods: >99.0%
157142-48-8 / 2-amino-2-(4-methylphenyl)ethanol
Basic Information
CAS
157142-48-8
Multi CAS
No
Molecular Formula
C9H13NO
Molecular Weight
151.210000
Exact Mass
151.099714
SMILES
CC1=CC=C(C=C1)C(CO)N
InChI
InChI=1S/C9H13NO/c1-7-2-4-8(5-3-7)9(10)6-11/h2-5,9,11H,6,10H2,1H3
InChIKey
JTEURNIHEPFUIJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
45.19
TPSA
46.25
LogP / Solubility
WLOGP
0.99
MLOGP
0.86
XLogP3
0.5
Consensus LogP
0.78
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-1.51
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.7
Class (SILICOS-IT)
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)
-2.94
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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