7-Hydroxy-2H-chromen-2-one

Introduction

CAS No. :	93-35-6	MDL No. :	MFCD00006878
Formula :	C9H6O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ORHBXUUXSCNDEV-UHFFFAOYSA-N
M.W :	162.14	Pubchem ID :	5281426
Synonyms :	7-Hydroxycoumarin;Hydrangin;7-Hydroxycoumarin, 7 Hydroxycoumarin, 7Hydroxycoumarin, Hydrangin, Skimmetin, Umbelliferone;beta-umbelliferone;skimmetine;hydrangine;NSC 19790	Chemical Name :	7-Hydroxy-2H-chromen-2-one

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.51
TPSA :	50.44 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) :	1.58
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	1.04
Log Po/w (SILICOS-IT) :	1.97
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.566 mg/ml ; 0.00349 mol/l
Class :	Soluble
Log S (Ali) :	-2.25
Solubility :	0.912 mg/ml ; 0.00562 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.03
Solubility :	0.153 mg/ml ; 0.000942 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

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

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