6-Hydroxybenzofuran-2-carboxylic acid

Introduction

CAS No. :	334022-87-6	MDL No. :	MFCD11101030
Formula :	C9H6O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YVQBMJRTSYWMFD-UHFFFAOYSA-N
M.W :	178.14	Pubchem ID :	15531574
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.2
TPSA :	70.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.06
Log Po/w (XLOGP3) :	2.05
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	1.25
Consensus Log Po/w :	1.34

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.37 mg/ml ; 0.00208 mol/l
Class :	Soluble
Log S (Ali) :	-3.16
Solubility :	0.123 mg/ml ; 0.000688 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.08
Solubility :	1.47 mg/ml ; 0.00826 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

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

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