3-(1-((3,3-Diphenylpropyl)(methyl)amino)-2-methylpropan-2-yl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl

Introduction

CAS No. :	132866-11-6	MDL No. :	MFCD07773089
Formula :	C36H42ClN3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WMFYOYKPJLRMJI-UHFFFAOYSA-N
M.W :	648.19	Pubchem ID :	157917
Synonyms :	Lercanidipine (hydrochloride);Lercanidipine hydrochloride	Chemical Name :	3-(1-((3,3-Diphenylpropyl)(methyl)amino)-2-methylpropan-2-yl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride

Physicochemical Properties

Num. heavy atoms :	46
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.33
Num. rotatable bonds :	14
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	187.05
TPSA :	113.69 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.74
Log Po/w (WLOGP) :	6.9
Log Po/w (MLOGP) :	3.67
Log Po/w (SILICOS-IT) :	4.67
Consensus Log Po/w :	4.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.1
Solubility :	0.00000514 mg/ml ; 0.0000000079 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.97
Solubility :	0.0000000694 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.99
Solubility :	0.000000066 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.86

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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