Triethyl 2-acetoxypropane-1,2,3-tricarboxylate

Introduction

CAS No. :	77-89-4	MDL No. :	MFCD00049378
Formula :	C14H22O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WEAPVABOECTMGR-UHFFFAOYSA-N
M.W :	318.32	Pubchem ID :	6504
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	13
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.59
TPSA :	105.2 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) :	-7.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.31
Log Po/w (XLOGP3) :	0.64
Log Po/w (WLOGP) :	0.76
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	1.78
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.36
Solubility :	13.9 mg/ml ; 0.0438 mol/l
Class :	Very soluble
Log S (Ali) :	-2.42
Solubility :	1.2 mg/ml ; 0.00376 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.24
Solubility :	1.84 mg/ml ; 0.00577 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.19

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280	UN#:	2810
Hazard Statements:	H302-H317-H319-H361	Packing Group:	Ⅲ
GHS Pictogram:

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