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CAS 332420-90-3 C 87 molecular structure lightbox
CAS RN: 332420-90-3

C 87

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251025 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS332420-90-3
  • Purity/Analytical Methods: >99.0%
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332420-90-3 / 4-[(4-chloro-3-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one

Standard CAS: 332420-90-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
332420-90-3
Multi CAS
No
Molecular Formula
C24H15CLN6O3S
Molecular Weight
502.900000
Exact Mass
502.061487
InChI
InChI=1S/C24H15ClN6O3S/c25-18-12-11-17(13-20(18)31(33)34)27-28-22-21(16-9-5-2-6-10-16)29-30(23(22)32)24-26-19(14-35-24)15-7-3-1-4-8-15/h1-14,29H
InChIKey
HTEQQWJUYYUNQG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
28
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
1
Molar refractivity
135.22
TPSA
118.54

LogP / Solubility

WLOGP
6.93
MLOGP
6.14
XLogP3
6.6
Consensus LogP
6.56
Log S (ESOL)
-7.52
Class (ESOL)
Insoluble
Log S (Ali)
-8.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.4
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.87

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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