4-Hydroxy-3-methoxybenzoic acid

Introduction

CAS No. :	121-34-6	MDL No. :	MFCD00002551
Formula :	C8H8O4	Boiling Point :	-
Linear Structure Formula :	C6H3(OH)(COOH)OCH3	InChI Key :	WKOLLVMJNQIZCI-UHFFFAOYSA-N
M.W :	168.15	Pubchem ID :	8468
Synonyms :	4-hydroxy-3-methoxybenzoic acid	Chemical Name :	4-Hydroxy-3-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) :	1.4
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 :	1.08

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 :	1.42

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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