N-(1H-Indol-5-yl)benzamide

Introduction

CAS No. :	6019-39-2	MDL No. :	MFCD03055811
Formula :	C15H12N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JCAFGYWSIWYMOX-UHFFFAOYSA-N
M.W :	236.27	Pubchem ID :	2814138
Synonyms :		Chemical Name :	N-(1H-Indol-5-yl)benzamide

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	72.51
TPSA :	44.89 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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	2.22
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	3.18
Consensus Log Po/w :	2.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.178 mg/ml ; 0.000755 mol/l
Class :	Soluble
Log S (Ali) :	-2.8
Solubility :	0.377 mg/ml ; 0.00159 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.81
Solubility :	0.000368 mg/ml ; 0.00000156 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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