5,6-Dihydropyridin-2(1H)-one

Introduction

CAS No. :	6052-73-9	MDL No. :	MFCD19216835
Formula :	C5H7NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OXRRHYRRQWIHIV-UHFFFAOYSA-N
M.W :	97.12	Pubchem ID :	6453994
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.48
TPSA :	29.1 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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	0.11
Log Po/w (WLOGP) :	-0.32
Log Po/w (MLOGP) :	-0.01
Log Po/w (SILICOS-IT) :	0.92
Consensus Log Po/w :	0.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.51
Solubility :	29.9 mg/ml ; 0.308 mol/l
Class :	Very soluble
Log S (Ali) :	-0.28
Solubility :	51.4 mg/ml ; 0.529 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.66
Solubility :	21.4 mg/ml ; 0.221 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

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

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