N-(1-Benzylpiperidin-4-yl)-4-iodobenzamide

Introduction

CAS No. :	155798-08-6	MDL No. :
Formula :	C19H21IN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HELCSESNNDZLFM-UHFFFAOYSA-N
M.W :	420.29	Pubchem ID :	132995
Synonyms :	NSC 667672	Chemical Name :	N-(1-Benzylpiperidin-4-yl)-4-iodobenzamide

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.32
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	105.37
TPSA :	32.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.34
Log Po/w (XLOGP3) :	3.94
Log Po/w (WLOGP) :	3.15
Log Po/w (MLOGP) :	3.67
Log Po/w (SILICOS-IT) :	4.1
Consensus Log Po/w :	3.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.98
Solubility :	0.00436 mg/ml ; 0.0000104 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.32
Solubility :	0.0202 mg/ml ; 0.000048 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.67
Solubility :	0.0000905 mg/ml ; 0.000000215 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.69

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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