1-Methyl-2-oxo-1,2-dihydropyridine-4-carbonitrile

Introduction

CAS No. :	70411-83-5	MDL No. :	MFCD27923636
Formula :	C7H6N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KTFKAUVXDUNFOB-UHFFFAOYSA-N
M.W :	134.14	Pubchem ID :	11170995
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.68
TPSA :	45.79 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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	-0.17
Log Po/w (WLOGP) :	0.26
Log Po/w (MLOGP) :	-0.03
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	0.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.01
Solubility :	13.2 mg/ml ; 0.0981 mol/l
Class :	Very soluble
Log S (Ali) :	-0.34
Solubility :	61.8 mg/ml ; 0.461 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.55
Solubility :	3.81 mg/ml ; 0.0284 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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