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CAS 2360-97-6 H-PHE-PNA HCL molecular structure lightbox
CAS RN: 2360-97-6

H-PHE-PNA HCL

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5 package records4 with current stock2 grade groups
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  • Product code: starshine_CAS2360-97-6
  • Purity/Analytical Methods: >99.0%
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2360-97-6 / 2-amino-N-(4-nitrophenyl)-3-phenylpropanamide

Standard CAS: 2360-97-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2360-97-6
Multi CAS
No
Molecular Formula
C15H15N3O3
Molecular Weight
285.300000
Exact Mass
285.111341
SMILES
C1=CC=C(C=C1)CC(C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])N
InChI
InChI=1S/C15H15N3O3/c16-14(10-11-4-2-1-3-5-11)15(19)17-12-6-8-13(9-7-12)18(20)21/h1-9,14H,10,16H2,(H,17,19)
InChIKey
GJHIOWXZFDVUKQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
79.85
TPSA
98.26

LogP / Solubility

WLOGP
2.1
MLOGP
1.86
XLogP3
2
Consensus LogP
1.99
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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