N-(2-Chloropyridin-3-yl)-2-nitrobenzamide

Introduction

CAS No. :	1028-86-0	MDL No. :	MFCD03389530
Formula :	C12H8ClN3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JZEBEDCRJXPXIC-UHFFFAOYSA-N
M.W :	277.66	Pubchem ID :	70570
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.28
TPSA :	87.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	2.48
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	0.99
Log Po/w (SILICOS-IT) :	0.51
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.131 mg/ml ; 0.000471 mol/l
Class :	Soluble
Log S (Ali) :	-3.97
Solubility :	0.0298 mg/ml ; 0.000107 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.54
Solubility :	0.00806 mg/ml ; 0.000029 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.27

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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