2-Oxo-1,2-dihydropyridine-4-carbonitrile

Introduction

CAS No. :	94805-51-3	MDL No. :	MFCD04037920
Formula :	C6H4N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QCOIIYBOBZFBJE-UHFFFAOYSA-N
M.W :	120.11	Pubchem ID :	2761051
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.78
TPSA :	56.65 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) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.97
Log Po/w (XLOGP3) :	-0.36
Log Po/w (WLOGP) :	0.25
Log Po/w (MLOGP) :	-0.38
Log Po/w (SILICOS-IT) :	1.48
Consensus Log Po/w :	0.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.85
Solubility :	16.9 mg/ml ; 0.141 mol/l
Class :	Very soluble
Log S (Ali) :	-0.37
Solubility :	51.6 mg/ml ; 0.429 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.97
Solubility :	1.29 mg/ml ; 0.0107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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