4-((Trifluoromethyl)thio)aniline

Introduction

CAS No. :	372-16-7	MDL No. :	MFCD00040926
Formula :	C7H6F3NS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OHHHTUXVBNGOGI-UHFFFAOYSA-N
M.W :	193.19	Pubchem ID :	123054
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.76
TPSA :	51.32 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) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	4.15
Log Po/w (MLOGP) :	2.57
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	2.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.14
Solubility :	0.14 mg/ml ; 0.000723 mol/l
Class :	Soluble
Log S (Ali) :	-3.7
Solubility :	0.0385 mg/ml ; 0.000199 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.177 mg/ml ; 0.000916 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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