3-Chloropyrazin-2(1H)-one

Introduction

CAS No. :	105985-17-9	MDL No. :	MFCD18427098
Formula :	C4H3ClN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GRTBIIMNXROPAX-UHFFFAOYSA-N
M.W :	130.53	Pubchem ID :	22605826
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	29.87
TPSA :	45.75 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) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.0
Log Po/w (XLOGP3) :	0.34
Log Po/w (WLOGP) :	0.42
Log Po/w (MLOGP) :	-0.4
Log Po/w (SILICOS-IT) :	1.85
Consensus Log Po/w :	0.64

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.42
Solubility :	4.98 mg/ml ; 0.0382 mol/l
Class :	Very soluble
Log S (Ali) :	-0.86
Solubility :	17.8 mg/ml ; 0.137 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	0.948 mg/ml ; 0.00726 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

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

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