Methyl 3,4,5-trimethoxybenzoate

Introduction

CAS No. :	1916-07-0	MDL No. :	MFCD00008431
Formula :	C11H14O5	Boiling Point :	-
Linear Structure Formula :	H3COCOC6H2(OCH3)3	InChI Key :	KACHFMOHOPLTNX-UHFFFAOYSA-N
M.W :	226.23	Pubchem ID :	15956
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.2
TPSA :	53.99 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) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.31
Solubility :	1.1 mg/ml ; 0.00488 mol/l
Class :	Soluble
Log S (Ali) :	-2.53
Solubility :	0.664 mg/ml ; 0.00294 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.309 mg/ml ; 0.00136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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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