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CAS 2311-21-9 FOR-PHE-OME molecular structure lightbox
CAS RN: 2311-21-9

FOR-PHE-OME

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4 package records3 with current stock2 grade groups
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  • Product code: starshine_CAS2311-21-9
  • Purity/Analytical Methods: >99.0%
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2311-21-9 / methyl 2-formamido-3-phenylpropanoate

Standard CAS: 2311-21-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2311-21-9
Multi CAS
No
Molecular Formula
C11H13NO3
Molecular Weight
207.230000
Exact Mass
207.089543
SMILES
COC(=O)C(CC1=CC=CC=C1)NC=O
InChI
InChI=1S/C11H13NO3/c1-15-11(14)10(12-8-13)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,12,13)/t10-/m0/s1
InChIKey
OPHMCBWUQRAKEO-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.15
TPSA
55.4

LogP / Solubility

WLOGP
0.52
MLOGP
0.46
XLogP3
0.9
Consensus LogP
0.63
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-1.63
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.04
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)
-3.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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