2-(2,3-Dihydrobenzofuran-5-yl)-2-hydroxyacetic acid

Introduction

CAS No. :	69999-15-1	MDL No. :	MFCD11046443
Formula :	C10H10O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UDBVGKNTIBHHBA-UHFFFAOYSA-N
M.W :	194.18	Pubchem ID :	23335821
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.49
TPSA :	66.76 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) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	0.84
Log Po/w (WLOGP) :	0.42
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	3.39 mg/ml ; 0.0174 mol/l
Class :	Very soluble
Log S (Ali) :	-1.82
Solubility :	2.91 mg/ml ; 0.015 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.54
Solubility :	5.6 mg/ml ; 0.0288 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

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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