3-Chloro-2,5-dimethylpyrazine

Introduction

CAS No. :	95-89-6	MDL No. :	MFCD00006143
Formula :	C6H7ClN2	Boiling Point :	No data available
Linear Structure Formula :	(CH3)2C4HN2Cl	InChI Key :	NNBALVIZMGWZHS-UHFFFAOYSA-N
M.W :	142.59	Pubchem ID :	66771
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.97
TPSA :	25.78 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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	1.75
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	0.981 mg/ml ; 0.00688 mol/l
Class :	Soluble
Log S (Ali) :	-1.65
Solubility :	3.2 mg/ml ; 0.0224 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.137 mg/ml ; 0.000959 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

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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