330786-09-9 Methyl 3,5-dichloropyrazine-2-carboxylate

Introduction

CAS No. :	330786-09-9	MDL No. :	MFCD09953610
Formula :	C6H4Cl2N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VEDWLDKMRDJFNF-UHFFFAOYSA-N
M.W :	207.01	Pubchem ID :	22665557
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	43.33
TPSA :	52.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	1.57
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.581 mg/ml ; 0.0028 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.513 mg/ml ; 0.00248 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.223 mg/ml ; 0.00108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

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

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