5-(Trifluoromethyl)pyridine-2(1H)-thione

Introduction

CAS No. :	76041-72-0	MDL No. :	MFCD00128893
Formula :	C6H4F3NS	Boiling Point :	No data available
Linear Structure Formula :	C5H3N(SH)(CF3)	InChI Key :	YFSCXLSUZZXNHW-UHFFFAOYSA-N
M.W :	179.16	Pubchem ID :	2775246
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.63
TPSA :	47.88 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	1.24
Log Po/w (WLOGP) :	3.92
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	3.97
Consensus Log Po/w :	2.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.53 mg/ml ; 0.00852 mol/l
Class :	Soluble
Log S (Ali) :	-1.84
Solubility :	2.57 mg/ml ; 0.0143 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.171 mg/ml ; 0.000955 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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