1,1,3,3-Tetramethyl propane-1,1,3,3-tetracarboxylate

Introduction

CAS No. :	28781-92-2	MDL No. :	MFCD00430037
Formula :	C11H16O8	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HIYCWIYUCSOMDW-UHFFFAOYSA-N
M.W :	276.24	Pubchem ID :	2266480
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.64
Num. rotatable bonds :	10
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.13
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) :	-7.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	-0.7
Log Po/w (MLOGP) :	0.05
Log Po/w (SILICOS-IT) :	0.52
Consensus Log Po/w :	0.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.2
Solubility :	17.6 mg/ml ; 0.0638 mol/l
Class :	Very soluble
Log S (Ali) :	-2.26
Solubility :	1.52 mg/ml ; 0.00551 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.69
Solubility :	56.8 mg/ml ; 0.206 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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