3-(2-(Benzyl(methyl)amino)ethyl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dic

Introduction

CAS No. :	54527-84-3	MDL No. :	MFCD00057327
Formula :	C26H30ClN3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AIKVCUNQWYTVTO-UHFFFAOYSA-N
M.W :	515.99	Pubchem ID :	41114
Synonyms :	YC-93;Nicardipine (hydrochloride);RS 69216;Nicardipine hydrochloride	Chemical Name :	3-(2-(Benzyl(methyl)amino)ethyl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.31
Num. rotatable bonds :	11
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	143.29
TPSA :	113.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.62
Log Po/w (WLOGP) :	3.95
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.47
Solubility :	0.00175 mg/ml ; 0.00000339 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.73
Solubility :	0.0000954 mg/ml ; 0.000000185 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.77
Solubility :	0.0000884 mg/ml ; 0.000000171 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.68

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P273-P280-P301+P310-P311	UN#:	2811
Hazard Statements:	H301-H311-H331-H411	Packing Group:	Ⅲ
GHS Pictogram:

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