Methyl 4-methoxybenzoate

Introduction

CAS No. :	121-98-2	MDL No. :	MFCD00008437
Formula :	C9H10O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DDIZAANNODHTRB-UHFFFAOYSA-N
M.W :	166.17	Pubchem ID :	8499
Synonyms :		Chemical Name :	Methyl 4-methoxybenzoate

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.21
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) :	2.28
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	1.7
Consensus Log Po/w :	1.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.56 mg/ml ; 0.00337 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.37 mg/ml ; 0.00222 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	0.424 mg/ml ; 0.00255 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.17

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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