Trimethyl ethane-1,1,2-tricarboxylate

Introduction

CAS No. :	40967-67-7	MDL No. :	MFCD00015619
Formula :	C8H12O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CFXNPIZDNPUMFS-UHFFFAOYSA-N
M.W :	204.18	Pubchem ID :	291192
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.62
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.43
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) :	-7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	0.0
Log Po/w (WLOGP) :	-0.49
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	0.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.64
Solubility :	46.4 mg/ml ; 0.227 mol/l
Class :	Very soluble
Log S (Ali) :	-1.21
Solubility :	12.6 mg/ml ; 0.0619 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.57
Solubility :	55.1 mg/ml ; 0.27 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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