N-(2-Methoxyphenyl)-2-((4-nitrophenyl)thio)benzamide

Introduction

CAS No. :	431980-38-0	MDL No. :	MFCD03142961
Formula :	C20H16N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JKNUDHUHXMELIJ-UHFFFAOYSA-N
M.W :	380.42	Pubchem ID :	1317590
Synonyms :		Chemical Name :	N-(2-Methoxyphenyl)-2-((4-nitrophenyl)thio)benzamide

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	106.54
TPSA :	109.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	4.63
Log Po/w (WLOGP) :	4.82
Log Po/w (MLOGP) :	3.41
Log Po/w (SILICOS-IT) :	2.15
Consensus Log Po/w :	3.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.15
Solubility :	0.00271 mg/ml ; 0.00000713 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.65
Solubility :	0.0000843 mg/ml ; 0.000000222 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.99
Solubility :	0.0000391 mg/ml ; 0.000000103 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.64

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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