O-Ethyl S-((2-(trifluoromethyl)pyridin-3-yl)methyl) carbonodithioate

Introduction

CAS No. :	2107987-89-1	MDL No. :	N/A
Formula :	C10H10F3NOS2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UMCSAZCSNTWRPM-UHFFFAOYSA-N
M.W :	281.32	Pubchem ID :	139269642
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.09
TPSA :	79.51 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	3.37
Log Po/w (WLOGP) :	4.66
Log Po/w (MLOGP) :	1.78
Log Po/w (SILICOS-IT) :	4.54
Consensus Log Po/w :	3.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0753 mg/ml ; 0.000268 mol/l
Class :	Soluble
Log S (Ali) :	-4.72
Solubility :	0.00539 mg/ml ; 0.0000191 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.11
Solubility :	0.0219 mg/ml ; 0.000078 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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