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CAS 146714-97-8 WAY 100635 molecular structure lightbox
CAS RN: 146714-97-8

WAY 100635

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250118 5mg / 10mg / 50mg / 250mg Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS146714-97-8
  • Purity/Analytical Methods: >99.0%
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146714-97-8 / N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide;trihydrochloride

Standard CAS: 146714-97-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
146714-97-8
Multi CAS
No
Molecular Formula
C25H37Cl3N4O2
Molecular Weight
531.900000
Exact Mass
530.198210
SMILES
COC1=CC=CC=C1N2CCN(CC2)CCN(C3=CC=CC=N3)C(=O)C4CCCCC4.Cl.Cl.Cl
InChI
InChI=1S/C25H34N4O2.3ClH/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21;;;/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3;3*1H
InChIKey
QDUDBLVWOSYWID-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
3
Molar refractivity
146.56
TPSA
48.91

LogP / Solubility

WLOGP
5.09
MLOGP
4.52
XLogP3
5.09
Consensus LogP
4.9
Log S (ESOL)
-6.14
Class (ESOL)
Insoluble
Log S (Ali)
-7.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.18
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.35

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
3

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