5-(Difluoromethyl)pyrazine-2-carboxylic acid

Introduction

CAS No. :	1174321-06-2	MDL No. :	MFCD20640530
Formula :	C6H4F2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UYWJPTNAOQSWOS-UHFFFAOYSA-N
M.W :	174.11	Pubchem ID :	57468575
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.06
TPSA :	63.08 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) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.71
Log Po/w (XLOGP3) :	0.3
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	-0.26
Log Po/w (SILICOS-IT) :	1.16
Consensus Log Po/w :	0.71

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	7.84 mg/ml ; 0.045 mol/l
Class :	Very soluble
Log S (Ali) :	-1.19
Solubility :	11.3 mg/ml ; 0.065 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.63
Solubility :	4.09 mg/ml ; 0.0235 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

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

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