2-Chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(methylsulfonyl)benzamide

Introduction

CAS No. :	879085-55-9	MDL No. :
Formula :	C19H14Cl2N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BPQMGSKTAYIVFO-UHFFFAOYSA-N
M.W :	421.30	Pubchem ID :	24776445
Synonyms :	GDC-0449	Chemical Name :	2-Chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(methylsulfonyl)benzamide

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	107.0
TPSA :	84.51 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	3.84
Log Po/w (WLOGP) :	5.6
Log Po/w (MLOGP) :	3.24
Log Po/w (SILICOS-IT) :	4.24
Consensus Log Po/w :	3.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.03
Solubility :	0.00389 mg/ml ; 0.00000923 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.31
Solubility :	0.00206 mg/ml ; 0.00000489 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.51
Solubility :	0.00000131 mg/ml ; 0.0000000031 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H351-H361	Packing Group:	N/A
GHS Pictogram:

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