6833-82-5 Methyl 5-(trifluoromethyl)pyrazole-3-carboxylate

Introduction

CAS No. :	6833-82-5	MDL No. :	MFCD09754160
Formula :	C6H5F3N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UCKDGWZKTSPBOO-UHFFFAOYSA-N
M.W :	194.11	Pubchem ID :	3322643
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.87
TPSA :	54.98 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) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	2.37
Log Po/w (MLOGP) :	0.77
Log Po/w (SILICOS-IT) :	1.88
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	2.12 mg/ml ; 0.0109 mol/l
Class :	Very soluble
Log S (Ali) :	-2.08
Solubility :	1.63 mg/ml ; 0.0084 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.2
Solubility :	1.22 mg/ml ; 0.00628 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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