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

Introduction

CAS No. :	52-53-9	MDL No. :	MFCD00056240
Formula :	C27H38N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SGTNSNPWRIOYBX-UHFFFAOYSA-N
M.W :	454.60	Pubchem ID :	2520
Synonyms :	CP-16533-1;(±)-Verapamil;NSC 135784	Chemical Name :	5-((3,4-Dimethoxyphenethyl)(methyl)amino)-2-(3,4-dimethoxyphenyl)-2-isopropylpentanenitrile

Physicochemical Properties

Num. heavy atoms :	33
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 :	132.46
TPSA :	63.95 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.5
Log Po/w (XLOGP3) :	3.79
Log Po/w (WLOGP) :	5.09
Log Po/w (MLOGP) :	2.96
Log Po/w (SILICOS-IT) :	5.89
Consensus Log Po/w :	4.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.46
Solubility :	0.0159 mg/ml ; 0.0000349 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.83
Solubility :	0.00677 mg/ml ; 0.0000149 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.0
Solubility :	0.00000454 mg/ml ; 0.00000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine