4,4',4''-(1,3,5-Triazine-2,4,6-triyl)tribenzoic acid

Introduction

CAS No. :	61414-16-2	MDL No. :	MFCD04116314
Formula :	C24H15N3O6	Boiling Point :	-
Linear Structure Formula :	C3N3(C6H4(COOH))3	InChI Key :	MSFXUHUYNSYIDR-UHFFFAOYSA-N
M.W :	441.39	Pubchem ID :	5014714
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	9.0
Num. H-bond donors :	3.0
Molar Refractivity :	117.01
TPSA :	150.57 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	3.54
Log Po/w (WLOGP) :	3.97
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	3.25
Consensus Log Po/w :	3.11

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-4.95
Solubility :	0.00496 mg/ml ; 0.0000112 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.39
Solubility :	0.000181 mg/ml ; 0.000000411 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.84
Solubility :	0.0000644 mg/ml ; 0.000000146 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.51

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:

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