2-(Pyrazin-2-yl)ethanol

Introduction

CAS No. :	6705-31-3	MDL No. :	MFCD04038640
Formula :	C6H8N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MHDJZGMTVSLZDB-UHFFFAOYSA-N
M.W :	124.14	Pubchem ID :	522247
Synonyms :		Chemical Name :	2-(Pyrazin-2-yl)ethanol

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.97
TPSA :	46.01 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) :	-7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	-0.53
Log Po/w (WLOGP) :	0.01
Log Po/w (MLOGP) :	-1.02
Log Po/w (SILICOS-IT) :	1.04
Consensus Log Po/w :	0.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.64
Solubility :	28.6 mg/ml ; 0.231 mol/l
Class :	Very soluble
Log S (Ali) :	0.03
Solubility :	134.0 mg/ml ; 1.08 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.84
Solubility :	1.78 mg/ml ; 0.0144 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338+P310	UN#:	1760
Hazard Statements:	H318	Packing Group:	Ⅲ
GHS Pictogram:

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