2-Chloro-3-methylpyrazine

Introduction

CAS No. :	95-58-9	MDL No. :	MFCD00023279
Formula :	C5H5ClN2	Boiling Point :	-
Linear Structure Formula :	(CH3)C4H2N2Cl	InChI Key :	WZHWPZQQPWKEAV-UHFFFAOYSA-N
M.W :	128.56	Pubchem ID :	66769
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.01
TPSA :	25.78 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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	1.14
Log Po/w (WLOGP) :	1.44
Log Po/w (MLOGP) :	0.13
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.91
Solubility :	1.58 mg/ml ; 0.0123 mol/l
Class :	Very soluble
Log S (Ali) :	-1.28
Solubility :	6.82 mg/ml ; 0.053 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.311 mg/ml ; 0.00242 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

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

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