Trimethyl methanetricarboxylate

Introduction

CAS No. :	1186-73-8	MDL No. :	MFCD02178862
Formula :	C7H10O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BNOIMFITGLLJTH-UHFFFAOYSA-N
M.W :	190.15	Pubchem ID :	136922
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.62
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) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	0.26
Log Po/w (WLOGP) :	-0.88
Log Po/w (MLOGP) :	-0.33
Log Po/w (SILICOS-IT) :	-0.13
Consensus Log Po/w :	0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.79
Solubility :	31.1 mg/ml ; 0.163 mol/l
Class :	Very soluble
Log S (Ali) :	-1.48
Solubility :	6.33 mg/ml ; 0.0333 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.16
Solubility :	131.0 mg/ml ; 0.69 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

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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