4-Chloro-N-(6-chloropyridin-3-yl)benzamide

Introduction

CAS No. :	325457-99-6	MDL No. :	MFCD05669575
Formula :	C12H8Cl2N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FOYOGIUAMYSVIT-UHFFFAOYSA-N
M.W :	267.11	Pubchem ID :	4314115
Synonyms :		Chemical Name :	4-Chloro-N-(6-chloropyridin-3-yl)benzamide

Physicochemical Properties

Num. heavy atoms :	17
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 :	68.47
TPSA :	41.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	3.28
Log Po/w (WLOGP) :	3.45
Log Po/w (MLOGP) :	2.54
Log Po/w (SILICOS-IT) :	3.32
Consensus Log Po/w :	2.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.89
Solubility :	0.0347 mg/ml ; 0.00013 mol/l
Class :	Soluble
Log S (Ali) :	-3.84
Solubility :	0.0389 mg/ml ; 0.000146 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.78
Solubility :	0.000447 mg/ml ; 0.00000167 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.9

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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