5,6-Dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

Introduction

CAS No. :	72716-80-4	MDL No. :	MFCD03004855
Formula :	C8H8N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BUGNNHLZTBPABI-UHFFFAOYSA-N
M.W :	148.16	Pubchem ID :	590532
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.71
TPSA :	56.65 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) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	0.42
Log Po/w (WLOGP) :	0.86
Log Po/w (MLOGP) :	0.31
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.43
Solubility :	5.54 mg/ml ; 0.0374 mol/l
Class :	Very soluble
Log S (Ali) :	-1.18
Solubility :	9.86 mg/ml ; 0.0666 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.77
Solubility :	0.25 mg/ml ; 0.00169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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