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CAS 2578-85-0 Z-D-PHE-ONP molecular structure lightbox
CAS RN: 2578-85-0

Z-D-PHE-ONP

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250729 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2578-85-0
  • Purity/Analytical Methods: >99.0%
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2578-85-0 / (4-nitrophenyl) 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

Standard CAS: 2578-85-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2578-85-0
Multi CAS
No
Molecular Formula
C23H20N2O6
Molecular Weight
420.400000
Exact Mass
420.132136
SMILES
C1=CC=C(C=C1)CC(C(=O)OC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C23H20N2O6/c26-22(31-20-13-11-19(12-14-20)25(28)29)21(15-17-7-3-1-4-8-17)24-23(27)30-16-18-9-5-2-6-10-18/h1-14,21H,15-16H2,(H,24,27)
InChIKey
TVENQUPLPBPLGU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.13
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
1
Molar refractivity
112.43
TPSA
107.77

LogP / Solubility

WLOGP
4.04
MLOGP
3.58
XLogP3
4.7
Consensus LogP
4.11
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.7
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-2.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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