5-((3,4-Dimethoxyphenethyl)(methyl)amino)-2-(3,4-dimethoxyphenyl)-2-isopropylpentanenitrile hydrochl

Introduction

CAS No. :	152-11-4	MDL No. :
Formula :	C27H39ClN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DOQPXTMNIUCOSY-UHFFFAOYSA-N
M.W :	491.06	Pubchem ID :	62969
Synonyms :	CP-16533-1 hydrochloride;Verapamil (hydrochloride);NSC 657799;NSC 272366;(±)-Verapamil;CP-16533-1;Verapamil HCl;(±)-Verapamil hydrochloride	Chemical Name :	5-((3,4-Dimethoxyphenethyl)(methyl)amino)-2-(3,4-dimethoxyphenyl)-2-isopropylpentanenitrile hydrochloride

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.52
Num. rotatable bonds :	13
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	139.43
TPSA :	63.95 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.59
Log Po/w (WLOGP) :	5.9
Log Po/w (MLOGP) :	3.16
Log Po/w (SILICOS-IT) :	5.89
Consensus Log Po/w :	3.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.18
Solubility :	0.00325 mg/ml ; 0.00000662 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.66
Solubility :	0.00108 mg/ml ; 0.0000022 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.0
Solubility :	0.0000049 mg/ml ; 0.00000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.84

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P273-P301+P310+P330-P391-P405-P501	UN#:	2811
Hazard Statements:	H301-H411	Packing Group:	Ⅲ
GHS Pictogram:

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