Triethyl ethane-1,1,2-tricarboxylate

Introduction

CAS No. :	7459-46-3	MDL No. :	MFCD00009154
Formula :	C11H18O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TVWZLLYAJDSSCJ-UHFFFAOYSA-N
M.W :	246.26	Pubchem ID :	81961
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.85
TPSA :	78.9 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.84
Log Po/w (XLOGP3) :	1.1
Log Po/w (WLOGP) :	0.68
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	1.48
Consensus Log Po/w :	1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.4
Solubility :	9.81 mg/ml ; 0.0398 mol/l
Class :	Very soluble
Log S (Ali) :	-2.35
Solubility :	1.1 mg/ml ; 0.00447 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	4.06 mg/ml ; 0.0165 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.53

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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