Methyl 5-chloro-6-(trifluoromethyl)pyrazine-2-carboxylate

Introduction

CAS No. :	1688685-61-1	MDL No. :	MFCD29924414
Formula :	C7H4ClF3N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HIYPYTSNHTXCOD-UHFFFAOYSA-N
M.W :	240.57	Pubchem ID :	117977880
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.32
TPSA :	52.08 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) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	1.85
Log Po/w (WLOGP) :	3.09
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	0.611 mg/ml ; 0.00254 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.656 mg/ml ; 0.00273 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.139 mg/ml ; 0.000578 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

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

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