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CAS 1431697-86-7 AT 7867 dihydrochloride molecular structure lightbox
CAS RN: 1431697-86-7

AT 7867 dihydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260529 2mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1431697-86-7
  • Purity/Analytical Methods: >99.0%
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1431697-86-7 / 4-(4-chlorophenyl)-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine;dihydrochloride

Standard CAS: 1431697-86-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1431697-86-7
Multi CAS
No
Molecular Formula
C20H22Cl3N3
Molecular Weight
410.800000
Exact Mass
409.087931
SMILES
C1CNCCC1(C2=CC=C(C=C2)C3=CNN=C3)C4=CC=C(C=C4)Cl.Cl.Cl
InChI
InChI=1S/C20H20ClN3.2ClH/c21-19-7-5-18(6-8-19)20(9-11-22-12-10-20)17-3-1-15(2-4-17)16-13-23-24-14-16;;/h1-8,13-14,22H,9-12H2,(H,23,24);2*1H
InChIKey
ICUAUJBVBVIUAE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
17
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
112.86
TPSA
40.71

LogP / Solubility

WLOGP
5.24
MLOGP
4.64
XLogP3
5.24
Consensus LogP
5.04
Log S (ESOL)
-5.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.04
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-1.5

Drug-likeness / Medicinal Chemistry

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

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