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CAS 116308-56-6 Watanipidine monohydrochloride molecular structure lightbox
CAS RN: 116308-56-6

Watanipidine monohydrochloride

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  • Product code: starshine_CAS116308-56-6
  • Purity/Analytical Methods: >99.0%
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116308-56-6 / 5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride

Watanipidine monohydrochloride | Watanipidine HCl | 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-(4-(4-(diphenylmethyl)-1-piperazinyl)phenyl)ethyl methyl ester, monohydrochloride

Standard CAS: 116308-56-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116308-56-6
Multi CAS
No
Molecular Formula
C41H43ClN4O6
Molecular Weight
723.300000
Exact Mass
722.287113
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCCC2=CC=C(C=C2)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC(=CC=C6)[N+](=O)[O-])C(=O)OC.Cl
InChI
InChI=1S/C41H42N4O6.ClH/c1-28-36(40(46)50-3)38(33-15-10-16-35(27-33)45(48)49)37(29(2)42-28)41(47)51-26-21-30-17-19-34(20-18-30)43-22-24-44(25-23-43)39(31-11-6-4-7-12-31)32-13-8-5-9-14-32;/h4-20,27,38-39,42H,21-26H2,1-3H3;1H
InChIKey
HEKGFDAQKCYYLS-UHFFFAOYSA-N
Synonyms
Watanipidine monohydrochloride Watanipidine HCl 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-(4-(4-(diphenylmethyl)-1-piperazinyl)phenyl)ethyl methyl ester, monohydrochloride RefChem:388375 AE0047 Hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
24
Fraction Csp3
0.27
Rotatable bonds
11
H-bond acceptors
9
H-bond donors
1
Molar refractivity
203.26
TPSA
114.25

LogP / Solubility

WLOGP
7.12
MLOGP
6.33
XLogP3
7.12
Consensus LogP
6.86
Log S (ESOL)
-8.43
Class (ESOL)
Insoluble
Log S (Ali)
-10.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.59
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.08

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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