3,5-Dimethyl-4-methoxybenzoic acid

Introduction

CAS No. :	21553-46-8	MDL No. :	MFCD00020309
Formula :	C10H12O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WXVQURJGDUNJCS-UHFFFAOYSA-N
M.W :	180.20	Pubchem ID :	88944
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.83
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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	2.01
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.543 mg/ml ; 0.00301 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.314 mg/ml ; 0.00174 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.67
Solubility :	0.383 mg/ml ; 0.00213 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.28

Signal Word:	Warning	Class:
Precautionary Statements:	P262-P280	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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