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CAS 110480-86-9 (1S)-1-Amino-2-methyl-1-phenylpropan-2-ol molecular structure lightbox
CAS RN: 110480-86-9

(1S)-1-Amino-2-methyl-1-phenylpropan-2-ol

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Batchno.20250119 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS110480-86-9
  • Purity/Analytical Methods: >99.0%
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110480-86-9 / (1S)-1-amino-2-methyl-1-phenylpropan-2-ol

1-amino-2-methyl-1-phenylpropan-2-ol | RefChem:429194 | 844-429-9

Standard CAS: 110480-86-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
110480-86-9
Multi CAS
Yes
Molecular Formula
C10H15NO
Molecular Weight
165.230000
Exact Mass
165.115364
SMILES
CC(C)([C@H](C1=CC=CC=C1)N)O
InChI
InChI=1S/C10H15NO/c1-10(2,12)9(11)8-6-4-3-5-7-8/h3-7,9,12H,11H2,1-2H3/t9-/m0/s1
InChIKey
FAKPSIGKWYUNJZ-VIFPVBQESA-N
Synonyms
1-amino-2-methyl-1-phenylpropan-2-ol RefChem:429194 844-429-9 SCHEMBL1152705 AAA82660

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
49.67
TPSA
46.25

LogP / Solubility

WLOGP
1.46
MLOGP
1.28
XLogP3
0.7
Consensus LogP
1.15
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.18
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)
-2.69

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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