Methyl 3,4-dihydroxybenzoate

Introduction

CAS No. :	2150-43-8	MDL No. :
Formula :	C8H8O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CUFLZUDASVUNOE-UHFFFAOYSA-N
M.W :	168.15	Pubchem ID :	287064
Synonyms :	Protocatechuic acid methyl ester;Methyl protocatechuate

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.77
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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	0.73
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	1.49 mg/ml ; 0.00885 mol/l
Class :	Soluble
Log S (Ali) :	-2.49
Solubility :	0.545 mg/ml ; 0.00324 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.32
Solubility :	8.1 mg/ml ; 0.0482 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

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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