Trimethyl benzene-1,3,5-tricarboxylate

Introduction

CAS No. :	2672-58-4	MDL No. :	MFCD00008434
Formula :	C12H12O6	Boiling Point :	-
Linear Structure Formula :	C6H3(COOCH3)3	InChI Key :	RGCHNYAILFZUPL-UHFFFAOYSA-N
M.W :	252.22	Pubchem ID :	75881
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.28
TPSA :	78.9 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.63
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	1.05
Log Po/w (MLOGP) :	1.74
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	1.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.19
Solubility :	1.64 mg/ml ; 0.0065 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.455 mg/ml ; 0.0018 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.63
Solubility :	0.589 mg/ml ; 0.00233 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine