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

Introduction

CAS No. :	1257095-61-6	MDL No. :	MFCD27952658
Formula :	C14H8ClF3N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YJGAJMDYGGYCBM-UHFFFAOYSA-N
M.W :	360.74	Pubchem ID :	72942557
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	86.86
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) :	-5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	4.7
Log Po/w (WLOGP) :	6.02
Log Po/w (MLOGP) :	3.51
Log Po/w (SILICOS-IT) :	3.58
Consensus Log Po/w :	4.0

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.09
Solubility :	0.00291 mg/ml ; 0.00000806 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.32
Solubility :	0.000174 mg/ml ; 0.000000482 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.95
Solubility :	0.000401 mg/ml ; 0.00000111 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.5

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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