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CAS 153088-73-4 Z-ASP-2,6-DICHLOROBENZOYLOXYMETHYLKETONE molecular structure lightbox
CAS RN: 153088-73-4

Z-ASP-2,6-DICHLOROBENZOYLOXYMETHYLKETONE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260206 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS153088-73-4
  • Purity/Analytical Methods: >99.0%
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153088-73-4 / (3S)-5-(2,6-dichlorobenzoyl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid

Standard CAS: 153088-73-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
153088-73-4
Multi CAS
No
Molecular Formula
C20H17Cl2NO7
Molecular Weight
454.300000
Exact Mass
453.038207
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)C2=C(C=CC=C2Cl)Cl
InChI
InChI=1S/C20H17Cl2NO7/c21-13-7-4-8-14(22)18(13)19(27)29-11-16(24)15(9-17(25)26)23-20(28)30-10-12-5-2-1-3-6-12/h1-8,15H,9-11H2,(H,23,28)(H,25,26)/t15-/m0/s1
InChIKey
FKJMFCOMZYPWCO-HNNXBMFYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
2
Molar refractivity
107.56
TPSA
119

LogP / Solubility

WLOGP
3.49
MLOGP
3.1
XLogP3
3.6
Consensus LogP
3.4
Log S (ESOL)
-4.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.59
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)
-3.01

Drug-likeness / Medicinal Chemistry

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

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