153800-11-4 2-Ethynylpyrazine

Introduction

CAS No. :	153800-11-4	MDL No. :	MFCD13189804
Formula :	C6H4N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GLEJGPDNIJWWQH-UHFFFAOYSA-N
M.W :	104.11	Pubchem ID :	15639205
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.97
TPSA :	25.78 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) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	0.09
Log Po/w (WLOGP) :	0.54
Log Po/w (MLOGP) :	-0.23
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	0.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.1
Solubility :	8.32 mg/ml ; 0.08 mol/l
Class :	Very soluble
Log S (Ali) :	-0.19
Solubility :	67.8 mg/ml ; 0.652 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.66
Solubility :	2.26 mg/ml ; 0.0217 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

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

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