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CAS 856841-95-7 Cetirizine IMpurity D DiHCl molecular structure lightbox
CAS RN: 856841-95-7

Cetirizine IMpurity D DiHCl

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250204 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS856841-95-7
  • Purity/Analytical Methods: >99.0%
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856841-95-7 / 1,4-bis[(4-chlorophenyl)-phenylmethyl]piperazine

Standard CAS: 856841-95-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
856841-95-7
Multi CAS
Yes
Molecular Formula
C30H28CL2N2
Molecular Weight
487.500000
Exact Mass
486.162954
InChI
InChI=1S/C30H28Cl2N2.2ClH/c31-27-15-11-25(12-16-27)29(23-7-3-1-4-8-23)33-19-21-34(22-20-33)30(24-9-5-2-6-10-24)26-13-17-28(32)18-14-26;;/h1-18,29-30H,19-22H2;2*1H
InChIKey
DLEQNCKNBPYHEY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
24
Fraction Csp3
0.2
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
142.62
TPSA
6.48

LogP / Solubility

WLOGP
7.49
MLOGP
6.63
XLogP3
7.7
Consensus LogP
7.27
Log S (ESOL)
-7.71
Class (ESOL)
Insoluble
Log S (Ali)
-8.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.77
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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