(R)-rel-3-((R)-1-Benzylpiperidin-3-yl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3

Introduction

CAS No. :	91599-74-5	MDL No. :	MFCD06407650
Formula :	C28H32ClN3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KILKDKRQBYMKQX-MIPPOABVSA-N
M.W :	542.02	Pubchem ID :	656667
Synonyms :	KW-3049;Benidipine (hydrochloride);(±)-Benidipine;Benidipine hydrochloride	Chemical Name :	(R)-rel-3-((R)-1-Benzylpiperidin-3-yl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.36
Num. rotatable bonds :	9
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	154.71
TPSA :	113.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.41
Log Po/w (WLOGP) :	4.1
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	2.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.25
Solubility :	0.000306 mg/ml ; 0.000000564 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.55
Solubility :	0.0000152 mg/ml ; 0.000000028 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.7
Solubility :	0.000109 mg/ml ; 0.000000201 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.07

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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