108-97-4 4H-Pyran-4-one

Introduction

CAS No. :	108-97-4	MDL No. :	MFCD00006576
Formula :	C5H4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CVQUWLDCFXOXEN-UHFFFAOYSA-N
M.W :	96.08	Pubchem ID :	7968
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	24.98
TPSA :	30.21 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) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	0.13
Log Po/w (WLOGP) :	0.64
Log Po/w (MLOGP) :	-0.6
Log Po/w (SILICOS-IT) :	1.52
Consensus Log Po/w :	0.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.15
Solubility :	6.77 mg/ml ; 0.0705 mol/l
Class :	Very soluble
Log S (Ali) :	-0.32
Solubility :	45.9 mg/ml ; 0.478 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.85
Solubility :	1.36 mg/ml ; 0.0142 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

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

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