Ethyl 2,4,6-trimethylbenzoate

Introduction

CAS No. :	1754-55-8	MDL No. :	MFCD00015439
Formula :	C12H16O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZXTXIZPSMQCYBN-UHFFFAOYSA-N
M.W :	192.25	Pubchem ID :	74465
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.43
TPSA :	26.3 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) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	3.23
Log Po/w (WLOGP) :	2.79
Log Po/w (MLOGP) :	3.13
Log Po/w (SILICOS-IT) :	3.52
Consensus Log Po/w :	3.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.125 mg/ml ; 0.000652 mol/l
Class :	Soluble
Log S (Ali) :	-3.46
Solubility :	0.0674 mg/ml ; 0.000351 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.04
Solubility :	0.0174 mg/ml ; 0.0000906 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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