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

Introduction

CAS No. :	6320-42-9	MDL No. :	MFCD00208225
Formula :	C10H8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QIPBSGDZHKDNNJ-UHFFFAOYSA-N
M.W :	176.17	Pubchem ID :	5355309
Synonyms :

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) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	2.36
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	0.53
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	1.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.181 mg/ml ; 0.00103 mol/l
Class :	Soluble
Log S (Ali) :	-3.06
Solubility :	0.154 mg/ml ; 0.000872 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 :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

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

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