3-Acetyl-2H-chromen-2-one

Introduction

CAS No. :	3949-36-8	MDL No. :	MFCD00006853
Formula :	C11H8O3	Boiling Point :	-
Linear Structure Formula :	C9H5O(O)(C(O)CH3)	InChI Key :	CSPIFKKOBWYOEX-UHFFFAOYSA-N
M.W :	188.18	Pubchem ID :	77553
Synonyms :		Chemical Name :	3-Acetyl-2H-chromen-2-one

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.09
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.68
TPSA :	47.28 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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	0.469 mg/ml ; 0.00249 mol/l
Class :	Soluble
Log S (Ali) :	-2.41
Solubility :	0.729 mg/ml ; 0.00387 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.95
Solubility :	0.0212 mg/ml ; 0.000112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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