N-Benzyl-N-(3-isobutoxy-2-(pyrrolidin-1-yl)propyl)aniline hydrochloride

Introduction

CAS No. :	68099-86-5	MDL No. :	MFCD00065498
Formula :	C24H35ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JXBBWYGMTNAYNM-UHFFFAOYSA-N
M.W :	403.00	Pubchem ID :	50088
Synonyms :	CERM 1978;Bepridil (hydrochloride);Bepridil hydrochloride	Chemical Name :	N-Benzyl-N-(3-isobutoxy-2-(pyrrolidin-1-yl)propyl)aniline hydrochloride

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.5
Num. rotatable bonds :	10
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	125.95
TPSA :	15.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.11
Log Po/w (WLOGP) :	5.1
Log Po/w (MLOGP) :	3.93
Log Po/w (SILICOS-IT) :	4.73
Consensus Log Po/w :	3.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.85
Solubility :	0.000576 mg/ml ; 0.00000143 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.22
Solubility :	0.000242 mg/ml ; 0.000000601 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.88
Solubility :	0.0000537 mg/ml ; 0.000000133 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.43

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:

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