3-Hydroxy-4-Methoxybenzoic Acid

Introduction

CAS No. :	645-08-9	MDL No. :	MFCD00002507
Formula :	C8H8O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LBKFGYZQBSGRHY-UHFFFAOYSA-N
M.W :	168.15	Pubchem ID :	12575
Synonyms :	3-Hydroxy-4-methoxybenzoic acid;Acide isovanillique;3-Hydroxy-p-anisic acid;3-Hydroxyanisic acid	Chemical Name :	3-Hydroxy-4-Methoxybenzoic Acid

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 :	41.92
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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	1.1
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 :	0.56

Water Solubility

Log S (ESOL) :	-2.02
Solubility :	1.6 mg/ml ; 0.00952 mol/l
Class :	Soluble
Log S (Ali) :	-2.44
Solubility :	0.615 mg/ml ; 0.00366 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.32
Solubility :	8.1 mg/ml ; 0.0482 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.24

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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