7,8-Dihydroxy-6-methoxy-2H-chromen-2-one

Introduction

CAS No. :	574-84-5	MDL No. :	MFCD00006873
Formula :	C10H8O5	Boiling Point :	-
Linear Structure Formula :	C9H3O2(OCH3)(OH)2	InChI Key :	HAVWRBANWNTOJX-UHFFFAOYSA-N
M.W :	208.17	Pubchem ID :	5273569
Synonyms :	7,8-Dihydroxy-6-Methoxycoumarin	Chemical Name :	7,8-Dihydroxy-6-methoxy-2H-chromen-2-one

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.02
TPSA :	79.9 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	1.17
Log Po/w (WLOGP) :	1.21
Log Po/w (MLOGP) :	0.2
Log Po/w (SILICOS-IT) :	1.45
Consensus Log Po/w :	1.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	1.06 mg/ml ; 0.00507 mol/l
Class :	Soluble
Log S (Ali) :	-2.44
Solubility :	0.75 mg/ml ; 0.0036 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.528 mg/ml ; 0.00254 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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