Tetramethyl ethane-1,1,2,2-tetracarboxylate

Introduction

CAS No. :	5464-22-2	MDL No. :	MFCD00082662
Formula :	C10H14O8	Boiling Point :	-
Linear Structure Formula :	(CH(CO2CH3)2)2	InChI Key :	YFBFTGJJUOXWIC-UHFFFAOYSA-N
M.W :	262.21	Pubchem ID :	79589
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	9
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.32
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) :	-7.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	0.12
Log Po/w (WLOGP) :	-1.09
Log Po/w (MLOGP) :	-0.24
Log Po/w (SILICOS-IT) :	0.12
Consensus Log Po/w :	0.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.95
Solubility :	29.6 mg/ml ; 0.113 mol/l
Class :	Very soluble
Log S (Ali) :	-1.88
Solubility :	3.42 mg/ml ; 0.013 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.29
Solubility :	136.0 mg/ml ; 0.518 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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