Triallyl benzene-1,2,4-tricarboxylate

Introduction

CAS No. :	2694-54-4	MDL No. :	MFCD00080653
Formula :	C18H18O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GRPURDFRFHUDSP-UHFFFAOYSA-N
M.W :	330.33	Pubchem ID :	75903
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	87.7
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.6
Log Po/w (XLOGP3) :	3.73
Log Po/w (WLOGP) :	2.72
Log Po/w (MLOGP) :	3.03
Log Po/w (SILICOS-IT) :	4.04
Consensus Log Po/w :	3.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.63
Solubility :	0.0773 mg/ml ; 0.000234 mol/l
Class :	Soluble
Log S (Ali) :	-5.08
Solubility :	0.00276 mg/ml ; 0.00000834 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.99
Solubility :	0.0337 mg/ml ; 0.000102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.74

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	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