Methyl 3-hydroxy-4,5-dimethoxybenzoate

Introduction

CAS No. :	83011-43-2	MDL No. :	MFCD00598192
Formula :	C10H12O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LCIFXEQPXQVBGL-UHFFFAOYSA-N
M.W :	212.20	Pubchem ID :	2733956
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.73
TPSA :	64.99 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) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	1.36
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	1.92 mg/ml ; 0.00903 mol/l
Class :	Soluble
Log S (Ali) :	-2.33
Solubility :	0.999 mg/ml ; 0.00471 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.16
Solubility :	1.46 mg/ml ; 0.0069 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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