2-(Benzyl(phenyl)amino)ethyl 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-n

Introduction

CAS No. :	111011-76-8	MDL No. :	MFCD00875717
Formula :	C36H45ClN3O8P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IKBJGZQVVVXCEQ-UHFFFAOYSA-N
M.W :	714.18	Pubchem ID :	163838
Synonyms :	NZ-105 hydrochloride monoethanolate;Efonidipine hydrochloride monoethanolate	Chemical Name :	2-(Benzyl(phenyl)amino)ethyl 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate ethanol hydrochloride

Physicochemical Properties

Num. heavy atoms :	49
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.36
Num. rotatable bonds :	11
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	199.0
TPSA :	152.96 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.62
Log Po/w (WLOGP) :	7.57
Log Po/w (MLOGP) :	2.81
Log Po/w (SILICOS-IT) :	3.35
Consensus Log Po/w :	4.07

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	2.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.98
Solubility :	0.0000074 mg/ml ; 0.0000000104 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.63
Solubility :	0.000000166 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.72
Solubility :	0.000000136 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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