CAS 136647-02-4 4-[(Diphenylmethoxy)methyl]-1-[3-(4-methoxyphenyl)propyl]-piperidinehydrochloride molecular structure

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CAS RN: 136647-02-4

4-[(Diphenylmethoxy)methyl]-1-[3-(4-methoxyphenyl)propyl]-piperidinehydrochloride

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Product code: starshine_CAS136647-02-4
Purity/Analytical Methods: >99.0%

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136647-02-4 / 4-(benzhydryloxymethyl)-1-[3-(4-methoxyphenyl)propyl]piperidine;hydrochloride

Standard CAS: 136647-02-4 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

136647-02-4

Multi CAS

Molecular Formula

C29H36ClNO2

Molecular Weight

466.100000

Exact Mass

465.243457

SMILES

COC1=CC=C(C=C1)CCCN2CCC(CC2)COC(C3=CC=CC=C3)C4=CC=CC=C4.Cl

InChI

InChI=1S/C29H35NO2.ClH/c1-31-28-16-14-24(15-17-28)9-8-20-30-21-18-25(19-22-30)23-32-29(26-10-4-2-5-11-26)27-12-6-3-7-13-27;/h2-7,10-17,25,29H,8-9,18-23H2,1H3;1H

InChIKey

ZZSQARULZYQMIG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.38

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

138.41

TPSA

21.7

LogP / Solubility

WLOGP

6.57

MLOGP

5.81

XLogP3

6.57

Consensus LogP

6.32

Log S (ESOL)

-6.61

Class (ESOL)

Insoluble

Log S (Ali)

-8.12

Class (Ali)

Insoluble

Log S (SILICOS-IT)

-9.34

Class (SILICOS-IT)

Insoluble

ADME

GI absorption

Low

BBB permeant

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-0.9

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Muegge

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

Safety & Transport

Pictogram(s)

Irritant Environmental Hazard

Signal

Warning

GHS Hazard Statements

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

Precautionary Statement Codes

P264+P265, P273, P280, P305+P351+P338, P337+P317, P391, and P501