4-Hydroxy-3,5-Dimethoxybenzoic Acid

Introduction

CAS No. :	530-57-4	MDL No. :	MFCD00002552
Formula :	C9H10O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JMSVCTWVEWCHDZ-UHFFFAOYSA-N
M.W :	198.17	Pubchem ID :	10742
Synonyms :	3,5-dimethyl ether Gallic Acid;NSC 2129;3,5-dimethoxy-4-hydroxy Benzoic Acid	Chemical Name :	4-Hydroxy-3,5-Dimethoxybenzoic Acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.41
TPSA :	75.99 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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	1.04
Log Po/w (WLOGP) :	1.11
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	0.77
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	2.84 mg/ml ; 0.0144 mol/l
Class :	Very soluble
Log S (Ali) :	-2.23
Solubility :	1.18 mg/ml ; 0.00594 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.46
Solubility :	6.93 mg/ml ; 0.035 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

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

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