5,6-Dimethyl-2,3-dihydropyrazine

Introduction

CAS No. :	15986-92-2	MDL No. :	MFCD00129688
Formula :	C6H10N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	APYDCJBHJXFOTJ-UHFFFAOYSA-N
M.W :	110.16	Pubchem ID :	85225
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.86
TPSA :	24.72 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) :	-7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	-0.81
Log Po/w (WLOGP) :	0.16
Log Po/w (MLOGP) :	-0.04
Log Po/w (SILICOS-IT) :	2.85
Consensus Log Po/w :	0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.01
Solubility :	107.0 mg/ml ; 0.971 mol/l
Class :	Very soluble
Log S (Ali) :	0.77
Solubility :	649.0 mg/ml ; 5.89 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	1.88 mg/ml ; 0.0171 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.06

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

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