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

Introduction

CAS No. :	486-35-1	MDL No. :
Formula :	C9H6O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ATEFPOUAMCWAQS-UHFFFAOYSA-N
M.W :	178.14	Pubchem ID :	5280569
Synonyms :	7,8-Dihydroxycoumarin;NSC 633563	Chemical Name :	7,8-Dihydroxy-2H-chromen-2-one

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.53
TPSA :	70.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	1.2
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	0.45
Log Po/w (SILICOS-IT) :	1.46
Consensus Log Po/w :	1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.27
Solubility :	0.957 mg/ml ; 0.00537 mol/l
Class :	Soluble
Log S (Ali) :	-2.28
Solubility :	0.934 mg/ml ; 0.00524 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.46
Solubility :	0.619 mg/ml ; 0.00348 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.79

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

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