3-Methoxybenzoic acid

Introduction

CAS No. :	586-38-9	MDL No. :	MFCD00002499
Formula :	C8H8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XHQZJYCNDZAGLW-UHFFFAOYSA-N
M.W :	152.15	Pubchem ID :	11461
Synonyms :	3-Anisic acid;NSC 27014;m-Methoxybenzoic acid;NSC 9264

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.89
TPSA :	46.53 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) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	1.39
Log Po/w (MLOGP) :	1.32
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.33
Solubility :	0.716 mg/ml ; 0.0047 mol/l
Class :	Soluble
Log S (Ali) :	-2.62
Solubility :	0.361 mg/ml ; 0.00237 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.88
Solubility :	2.0 mg/ml ; 0.0132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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