CAS RN: 120447-62-3

(+/-)-VESAMICOL HYDROCHLORIDE

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  • Product code: starshine_CAS120447-62-3
  • Purity/Analytical Methods: >99.0%
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120447-62-3 / 2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol;hydrochloride

VESAMICOL HYDROCHLORIDE | RefChem:194147 | (+/-)-Vesamicol HCl (AH-5183)

Standard CAS: 120447-62-3 Multi CAS: Yes

Basic Information

CAS
120447-62-3
Multi CAS
Yes
Molecular Formula
C17H26ClNO
Molecular Weight
295.800000
Exact Mass
295.170292
SMILES
C1CCC(C(C1)N2CCC(CC2)C3=CC=CC=C3)O.Cl
InChI
InChI=1S/C17H25NO.ClH/c19-17-9-5-4-8-16(17)18-12-10-15(11-13-18)14-6-2-1-3-7-14;/h1-3,6-7,15-17,19H,4-5,8-13H2;1H
InChIKey
XJNUHVMJVWOYCW-UHFFFAOYSA-N
Synonyms
VESAMICOL HYDROCHLORIDE RefChem:194147 (+/-)-Vesamicol HCl (AH-5183) Cyclohexanol, 2-(4-phenylpiperidino)-, hydrochloride 2-(4-Phenylpiperidino)cyclohexanol hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
85.5
TPSA
23.47

LogP / Solubility

WLOGP
3.59
MLOGP
3.17
XLogP3
3.59
Consensus LogP
3.45
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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