3-Chloropyrazine-2-carboxylic acid

Introduction

CAS No. :	27398-39-6	MDL No. :	MFCD01318438
Formula :	C5H3ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PMRPVXLESNMKLG-UHFFFAOYSA-N
M.W :	158.54	Pubchem ID :	1501900
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.0
TPSA :	63.08 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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.6
Log Po/w (XLOGP3) :	0.6
Log Po/w (WLOGP) :	0.83
Log Po/w (MLOGP) :	-0.61
Log Po/w (SILICOS-IT) :	0.97
Consensus Log Po/w :	0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	4.18 mg/ml ; 0.0264 mol/l
Class :	Very soluble
Log S (Ali) :	-1.5
Solubility :	5.03 mg/ml ; 0.0317 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.63
Solubility :	3.72 mg/ml ; 0.0234 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

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

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