3-Oxo-2-(pyridin-2-yl)butanenitrile

Introduction

CAS No. :	57115-24-9	MDL No. :	MFCD23713812
Formula :	C9H8N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZKSFBSZAPWNWFK-UHFFFAOYSA-N
M.W :	160.17	Pubchem ID :	331541
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.57
TPSA :	53.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	0.5
Log Po/w (WLOGP) :	1.28
Log Po/w (MLOGP) :	-0.19
Log Po/w (SILICOS-IT) :	1.66
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.39
Solubility :	6.58 mg/ml ; 0.0411 mol/l
Class :	Very soluble
Log S (Ali) :	-1.2
Solubility :	10.1 mg/ml ; 0.0633 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.48
Solubility :	0.526 mg/ml ; 0.00328 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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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