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

Introduction

CAS No. :	54123-21-6	MDL No. :	MFCD06656806
Formula :	C8H6N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	POACVIKYJGGGPA-UHFFFAOYSA-N
M.W :	146.15	Pubchem ID :	11571823
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.99
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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	-0.51
Log Po/w (SILICOS-IT) :	1.49
Consensus Log Po/w :	0.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	4.8 mg/ml ; 0.0328 mol/l
Class :	Very soluble
Log S (Ali) :	-1.45
Solubility :	5.21 mg/ml ; 0.0357 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.44
Solubility :	0.528 mg/ml ; 0.00361 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

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

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