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CAS 81382-51-6 Pentiapine molecular structure lightbox
CAS RN: 81382-51-6

Pentiapine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260609 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS81382-51-6
  • Purity/Analytical Methods: >99.0%
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81382-51-6 / 5-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,5]benzothiadiazepine

Standard CAS: 81382-51-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
81382-51-6
Multi CAS
No
Molecular Formula
C15H17N5S
Molecular Weight
299.400000
Exact Mass
299.120467
InChI
InChI=1S/C15H17N5S/c1-18-8-10-19(11-9-18)14-17-12-4-2-3-5-13(12)21-15-16-6-7-20(14)15/h2-7H,8-11H2,1H3
InChIKey
FACMWMBWGSPRKO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
84.36
TPSA
36.66

LogP / Solubility

WLOGP
2.13
MLOGP
1.89
XLogP3
3.5
Consensus LogP
2.51
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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