N-(1H-Pyrrolo[2,3-c]pyridin-5-yl)benzamide

Introduction

CAS No. :	300586-90-7	MDL No. :	MFCD00572806
Formula :	C14H11N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HWJRIFZDXJKJJN-UHFFFAOYSA-N
M.W :	237.26	Pubchem ID :	789882
Synonyms :	BAS 00287861	Chemical Name :	N-(1H-Pyrrolo[2,3-c]pyridin-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 :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.31
TPSA :	57.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.29
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	2.63
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.195 mg/ml ; 0.000824 mol/l
Class :	Soluble
Log S (Ali) :	-3.0
Solubility :	0.24 mg/ml ; 0.00101 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.43
Solubility :	0.000871 mg/ml ; 0.00000367 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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