Methyl 2-(6-hydroxy-2,3-dihydrobenzofuran-3-yl)acetate

Introduction

CAS No. :	805250-17-3	MDL No. :	MFCD19703879
Formula :	C11H12O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RHMDISFJOKCCAQ-UHFFFAOYSA-N
M.W :	208.21	Pubchem ID :	57345855
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.52
TPSA :	55.76 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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	1.19
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	0.99
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.98
Solubility :	2.19 mg/ml ; 0.0105 mol/l
Class :	Very soluble
Log S (Ali) :	-1.96
Solubility :	2.3 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.37
Solubility :	0.886 mg/ml ; 0.00426 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.7

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

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