7-Hydroxy-4-methyl-2H-chromen-2-one

Introduction

CAS No. :	90-33-5	MDL No. :	MFCD00006866
Formula :	C10H8O3	Boiling Point :	-
Linear Structure Formula :	HOC6H3OC(O)CHC(CH3)	InChI Key :	HSHNITRMYYLLCV-UHFFFAOYSA-N
M.W :	176.17	Pubchem ID :	5280567
Synonyms :	Hymecromone;4-MU;Imecromone;7-Hydroxy-4-methylcoumarin;4-Methyl-7-hydroxycoumarin;4-ΜU	Chemical Name :	7-Hydroxy-4-methyl-2H-chromen-2-one

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.47
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) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.353 mg/ml ; 0.002 mol/l
Class :	Soluble
Log S (Ali) :	-2.58
Solubility :	0.461 mg/ml ; 0.00262 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.42
Solubility :	0.067 mg/ml ; 0.00038 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

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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