CAS RN: 201208-99-3

BZL-N-ME-SER-OH

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  • Product code: starshine_CAS201208-99-3
  • Purity/Analytical Methods: >99.0%
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201208-99-3 / (2S)-2-[benzyl(methyl)amino]-3-hydroxypropanoic acid

Standard CAS: 201208-99-3 Multi CAS: No

Basic Information

CAS
201208-99-3
Multi CAS
No
Molecular Formula
C11H15NO3
Molecular Weight
209.240000
Exact Mass
209.105193
SMILES
CN(CC1=CC=CC=C1)[C@@H](CO)C(=O)O
InChI
InChI=1S/C11H15NO3/c1-12(10(8-13)11(14)15)7-9-5-3-2-4-6-9/h2-6,10,13H,7-8H2,1H3,(H,14,15)/t10-/m0/s1
InChIKey
PUJIZQNWABANCS-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
56.42
TPSA
60.77

LogP / Solubility

WLOGP
0.56
MLOGP
0.5
XLogP3
-1.6
Consensus LogP
-0.18
Log S (ESOL)
-1.46
Class (ESOL)
Soluble
Log S (Ali)
-1.68
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.09
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)
-3.6

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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