N-(2-Chloro-4-pyridinyl)benzamide

Introduction

CAS No. :	591754-12-0	MDL No. :	MFCD23131104
Formula :	C12H9ClN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QIAMRMDFJCKFNO-UHFFFAOYSA-N
M.W :	232.67	Pubchem ID :	14814979
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.46
TPSA :	41.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	3.47
Log Po/w (WLOGP) :	2.8
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	2.69
Consensus Log Po/w :	2.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.83
Solubility :	0.0348 mg/ml ; 0.000149 mol/l
Class :	Soluble
Log S (Ali) :	-4.03
Solubility :	0.0215 mg/ml ; 0.0000925 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.17
Solubility :	0.00159 mg/ml ; 0.00000684 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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