2H-Chromen-2-one

Introduction

CAS No. :	91-64-5	MDL No. :	MFCD00006850
Formula :	C9H6O2	Boiling Point :	-
Linear Structure Formula :	(C6H4)C3H2O2	InChI Key :	ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
M.W :	146.14	Pubchem ID :	323
Synonyms :		Chemical Name :	2H-Chromen-2-one

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.48
TPSA :	30.21 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	1.39
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	1.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	0.742 mg/ml ; 0.00508 mol/l
Class :	Soluble
Log S (Ali) :	-1.63
Solubility :	3.44 mg/ml ; 0.0235 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.59
Solubility :	0.0377 mg/ml ; 0.000258 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.74

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P264-P301+P310+P330-P405	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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