Pyridin-4(1H)-one

Introduction

CAS No. :	108-96-3	MDL No. :	MFCD00040458
Formula :	C5H5NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GCNTZFIIOFTKIY-UHFFFAOYSA-N
M.W :	95.10	Pubchem ID :	12290
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	27.06
TPSA :	32.86 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) :	-7.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.97
Log Po/w (XLOGP3) :	-1.31
Log Po/w (WLOGP) :	0.37
Log Po/w (MLOGP) :	-0.6
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	0.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.24
Solubility :	54.9 mg/ml ; 0.577 mol/l
Class :	Very soluble
Log S (Ali) :	1.12
Solubility :	1250.0 mg/ml ; 13.1 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.84
Solubility :	1.36 mg/ml ; 0.0143 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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