3-(2-(4-Benzhydrylpiperazin-1-yl)ethyl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-

Introduction

CAS No. :	89226-75-5	MDL No. :	MFCD00896434
Formula :	C35H40Cl2N4O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	683.62	Pubchem ID :	-
Synonyms :	CV-4093;Manidipine 2HCl;Manidipine dihydrochloride	Chemical Name :	3-(2-(4-Benzhydrylpiperazin-1-yl)ethyl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate dihydrochloride

Physicochemical Properties

Num. heavy atoms :	47
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.31
Num. rotatable bonds :	12
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	195.55
TPSA :	116.93 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.8
Log Po/w (WLOGP) :	-2.28
Log Po/w (MLOGP) :	2.9
Log Po/w (SILICOS-IT) :	3.15
Consensus Log Po/w :	2.11

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.85
Solubility :	0.00000957 mg/ml ; 0.000000014 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.06
Solubility :	0.000000591 mg/ml ; 0.0000000009 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.82
Solubility :	0.00000103 mg/ml ; 0.0000000015 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.81

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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