356783-26-1 Methyl 3,6-difluoropyrazine-2-carboxylate

Introduction

CAS No. :	356783-26-1	MDL No. :	MFCD22571638
Formula :	C6H4F2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CKZOKSMLAGXOJY-UHFFFAOYSA-N
M.W :	174.11	Pubchem ID :	22662801
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 :	0.0
Molar Refractivity :	33.23
TPSA :	52.08 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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	0.84
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	1.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.69
Solubility :	3.58 mg/ml ; 0.0206 mol/l
Class :	Very soluble
Log S (Ali) :	-1.52
Solubility :	5.3 mg/ml ; 0.0304 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.28
Solubility :	0.905 mg/ml ; 0.0052 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

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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