Ethyl 2,4,6-triisopropylbenzoate

Introduction

CAS No. :	63846-76-4	MDL No. :	MFCD03788745
Formula :	C18H28O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SNMLXTDVQDHSKS-UHFFFAOYSA-N
M.W :	276.41	Pubchem ID :	7015413
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.61
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.27
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) :	-4.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.68
Log Po/w (XLOGP3) :	5.52
Log Po/w (WLOGP) :	5.23
Log Po/w (MLOGP) :	4.65
Log Po/w (SILICOS-IT) :	5.41
Consensus Log Po/w :	4.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.86
Solubility :	0.00384 mg/ml ; 0.0000139 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.83
Solubility :	0.000407 mg/ml ; 0.00000147 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.35
Solubility :	0.00125 mg/ml ; 0.00000451 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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