CAS RN: 762273-00-7
(S)-tert-Butyl (3-hydroxy-3-phenylpropyl)carbaMate
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS762273-00-7
- Purity/Analytical Methods: >99.0%
762273-00-7 / tert-butyl N-[(3S)-3-hydroxy-3-phenylpropyl]carbamate
Basic Information
CAS
762273-00-7
Multi CAS
No
Molecular Formula
C14H21NO3
Molecular Weight
251.320000
Exact Mass
251.152144
InChI
InChI=1S/C14H21NO3/c1-14(2,3)18-13(17)15-10-9-12(16)11-7-5-4-6-8-11/h4-8,12,16H,9-10H2,1-3H3,(H,15,17)/t12-/m0/s1
InChIKey
UHMCJSCAZCSSEM-LBPRGKRZSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
70.26
TPSA
58.56
LogP / Solubility
WLOGP
2.63
MLOGP
2.32
XLogP3
2.1
Consensus LogP
2.35
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.38
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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