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

Introduction

CAS No. :	63557-10-8	MDL No. :	MFCD01232264
Formula :	C24H18N6O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NGJJZCPADSICRI-UHFFFAOYSA-N
M.W :	486.44	Pubchem ID :	12379645
Synonyms :

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	9
Num. H-bond acceptors :	9.0
Num. H-bond donors :	6.0
Molar Refractivity :	129.34
TPSA :	186.66 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	4.18
Log Po/w (WLOGP) :	4.2
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	0.93
Consensus Log Po/w :	2.47

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-5.39
Solubility :	0.00199 mg/ml ; 0.00000409 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.81
Solubility :	0.00000756 mg/ml ; 0.0000000155 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.95
Solubility :	0.0000552 mg/ml ; 0.000000114 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.79

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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