Methyl 2-(3,4-dihydroxyphenyl)acetate

Introduction

CAS No. :	25379-88-8	MDL No. :	MFCD00583539
Formula :	C9H10O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UGFILLIGHGZLHE-UHFFFAOYSA-N
M.W :	182.17	Pubchem ID :	11008556
Synonyms :	Methyl 2-(3,4-dihydroxyphenyl)acetate;3,4-Dihydroxyphenylacetic acid methyl ester	Chemical Name :	Methyl 2-(3,4-dihydroxyphenyl)acetate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.35
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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	0.81
Log Po/w (MLOGP) :	0.79
Log Po/w (SILICOS-IT) :	1.08
Consensus Log Po/w :	1.11

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	2.1 mg/ml ; 0.0115 mol/l
Class :	Very soluble
Log S (Ali) :	-2.31
Solubility :	0.887 mg/ml ; 0.00487 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	3.41 mg/ml ; 0.0187 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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