Methyl 3-chloropyrazine-2-carboxylate

Introduction

CAS No. :	27825-21-4	MDL No. :	MFCD03093326
Formula :	C6H5ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SSXOFWYPCZOGBM-UHFFFAOYSA-N
M.W :	172.57	Pubchem ID :	1519497
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.32
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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	0.76
Log Po/w (WLOGP) :	0.92
Log Po/w (MLOGP) :	-0.26
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	0.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	3.77 mg/ml ; 0.0219 mol/l
Class :	Very soluble
Log S (Ali) :	-1.43
Solubility :	6.36 mg/ml ; 0.0369 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.34
Solubility :	0.789 mg/ml ; 0.00457 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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