CAS RN: 132866-11-6

Lercanidipine Hydrochloride

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  • Product code: ICTL0282
  • Purity/Analytical Methods: >98.0%(T)(HPLC)
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132866-11-6 / 5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride

Standard CAS: 132866-11-6 Multi CAS: No

Basic Information

CAS
132866-11-6
Multi CAS
No
Molecular Formula
C36H42ClN3O6
Molecular Weight
648.200000
Exact Mass
647.276214
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC(C)(C)CN(C)CCC(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC.Cl
InChI
InChI=1S/C36H41N3O6.ClH/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27;/h7-19,22,30,33,37H,20-21,23H2,1-6H3;1H
InChIKey
WMFYOYKPJLRMJI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
18
Fraction Csp3
0.33
Rotatable bonds
12
H-bond acceptors
8
H-bond donors
1
Molar refractivity
180.65
TPSA
111.01

LogP / Solubility

WLOGP
6.9
MLOGP
6.13
XLogP3
6.9
Consensus LogP
6.64
Log S (ESOL)
-7.7
Class (ESOL)
Insoluble
Log S (Ali)
-9.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.04
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)
-1.77

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger Warning
GHS Hazard Statements
H301 (88%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (12%): Harmful if swallowed [Warning Acute toxicity, oral] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P301+P317, P321, P330, P405, and P501 P264, P270, P301+P317, P330, and P501

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