5-Acetylpyrazine-2-carbonitrile

Introduction

CAS No. :	916333-43-2	MDL No. :	MFCD15144334
Formula :	C7H5N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SRCTYSHBUFUPHW-UHFFFAOYSA-N
M.W :	147.13	Pubchem ID :	70701158
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.94
TPSA :	66.64 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) :	-7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.08
Log Po/w (XLOGP3) :	-0.15
Log Po/w (WLOGP) :	0.55
Log Po/w (MLOGP) :	-1.69
Log Po/w (SILICOS-IT) :	1.13
Consensus Log Po/w :	0.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.0
Solubility :	14.9 mg/ml ; 0.101 mol/l
Class :	Very soluble
Log S (Ali) :	-0.79
Solubility :	23.6 mg/ml ; 0.16 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.05
Solubility :	1.3 mg/ml ; 0.00885 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

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

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