Methyl 4-ethoxybenzoate

Introduction

CAS No. :	23676-08-6	MDL No. :	MFCD00017264
Formula :	C10H12O3	Boiling Point :	-
Linear Structure Formula :	C6H4O2CH3C3H5O	InChI Key :	RNHXTCZZACTEMK-UHFFFAOYSA-N
M.W :	180.20	Pubchem ID :	90231
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.02
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) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	2.64
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	2.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.361 mg/ml ; 0.002 mol/l
Class :	Soluble
Log S (Ali) :	-3.04
Solubility :	0.166 mg/ml ; 0.000919 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.178 mg/ml ; 0.000989 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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