4-(Trifluoromethyl)thiobenzamide

Introduction

CAS No. :	72505-21-6	MDL No. :	MFCD00051806
Formula :	C8H6F3NS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IPRFNMJROWWFBH-UHFFFAOYSA-N
M.W :	205.20	Pubchem ID :	2734823
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.91
TPSA :	58.11 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	3.49
Log Po/w (MLOGP) :	2.79
Log Po/w (SILICOS-IT) :	3.46
Consensus Log Po/w :	2.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.78
Solubility :	0.343 mg/ml ; 0.00167 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.139 mg/ml ; 0.000678 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.17 mg/ml ; 0.000826 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P305+P351+P338-P311	UN#:	2811
Hazard Statements:	H301+H311+H331-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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