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CAS 1246833-58-8 Zuclopenthixol molecular structure lightbox
CAS RN: 1246833-58-8

Zuclopenthixol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251011 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1246833-58-8
  • Purity/Analytical Methods: >99.0%
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1246833-58-8 / butanedioic acid;2-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol

Standard CAS: 1246833-58-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1246833-58-8
Multi CAS
No
Molecular Formula
C26H31ClN2O5S
Molecular Weight
519.100000
Exact Mass
518.164221
SMILES
C1CN(CCN1CC/C=C/2\C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO.C(CC(=O)O)C(=O)O
InChI
InChI=1S/C22H25ClN2OS.C4H6O4/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26;5-3(6)1-2-4(7)8/h1-2,4-8,16,26H,3,9-15H2;1-2H2,(H,5,6)(H,7,8)/b18-5+;
InChIKey
KUEAHHOXAMWWOW-RZFZGDDESA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
3
Molar refractivity
138.18
TPSA
101.31

LogP / Solubility

WLOGP
4.17
MLOGP
3.71
XLogP3
4.17
Consensus LogP
4.02
Log S (ESOL)
-5.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.46
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.92

Drug-likeness / Medicinal Chemistry

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

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