2-(7-Hydroxy-2-oxo-2H-chromen-4-yl)acetic acid

Introduction

CAS No. :	6950-82-9	MDL No. :	MFCD00037563
Formula :	C11H8O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BNHPMQBVNXMPDU-UHFFFAOYSA-N
M.W :	220.18	Pubchem ID :	5338490
Synonyms :		Chemical Name :	2-(7-Hydroxy-2-oxo-2H-chromen-4-yl)acetic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.09
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.05
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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.88
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.5 mg/ml ; 0.00683 mol/l
Class :	Soluble
Log S (Ali) :	-2.43
Solubility :	0.815 mg/ml ; 0.0037 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.82
Solubility :	0.332 mg/ml ; 0.00151 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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