4-Hydroxy-6-(trifluoromethyl)pyrimidine-2-thiol

Introduction

CAS No. :	368-54-7	MDL No. :	MFCD00112978
Formula :	C5H3F3N2OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YZAOETRYQWFEOY-UHFFFAOYSA-N
M.W :	196.15	Pubchem ID :	1239796
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.31
TPSA :	84.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	2.64
Log Po/w (MLOGP) :	0.78
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	0.865 mg/ml ; 0.00441 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.209 mg/ml ; 0.00107 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.08
Solubility :	1.64 mg/ml ; 0.00834 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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