N-(4-Methyl-3-nitrophenyl)-4-(trifluoromethyl)benzothioamide

Introduction

CAS No. :	1257095-63-8	MDL No. :	MFCD27952654
Formula :	C15H11F3N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VYPJSSWQUSLNKG-UHFFFAOYSA-N
M.W :	340.32	Pubchem ID :	72942553
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	86.82
TPSA :	89.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	4.43
Log Po/w (WLOGP) :	5.67
Log Po/w (MLOGP) :	3.51
Log Po/w (SILICOS-IT) :	3.44
Consensus Log Po/w :	3.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.8
Solubility :	0.00543 mg/ml ; 0.000016 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.04
Solubility :	0.000313 mg/ml ; 0.000000918 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.74
Solubility :	0.000621 mg/ml ; 0.00000182 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

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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