Methyl 2-methoxy-4-methylbenzoate

Introduction

CAS No. :	81245-24-1	MDL No. :	MFCD07782177
Formula :	C10H12O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LHNVKRSDQCCHEK-UHFFFAOYSA-N
M.W :	180.20	Pubchem ID :	7172021
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.18
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	2.14

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.61
Solubility :	0.44 mg/ml ; 0.00244 mol/l
Class :	Soluble
Log S (Ali) :	-2.79
Solubility :	0.294 mg/ml ; 0.00163 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.186 mg/ml ; 0.00103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H227-H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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