7-Hydroxy-2-oxo-2H-chromene-3-carboxylic acid

Introduction

CAS No. :	779-27-1	MDL No. :	MFCD00017491
Formula :	C10H6O5	Boiling Point :	-
Linear Structure Formula :	C9H4OHO2CO2H	InChI Key :	LKLWLDOUZJEHDY-UHFFFAOYSA-N
M.W :	206.15	Pubchem ID :	5337757
Synonyms :	3-Carboxy-7-Hydroxycoumarin	Chemical Name :	7-Hydroxy-2-oxo-2H-chromene-3-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.47
TPSA :	87.74 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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.8
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	0.66
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	1.16

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.407 mg/ml ; 0.00197 mol/l
Class :	Soluble
Log S (Ali) :	-3.3
Solubility :	0.103 mg/ml ; 0.000498 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.791 mg/ml ; 0.00384 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

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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