4,4',4''-Nitrilotribenzoic acid

Introduction

CAS No. :	118996-38-6	MDL No. :	MFCD22123674
Formula :	C21H15NO6	Boiling Point :	-
Linear Structure Formula :	N(C6H4COOH)3	InChI Key :	VEBUOOBGPZWCFE-UHFFFAOYSA-N
M.W :	377.35	Pubchem ID :	53258191
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	102.0
TPSA :	115.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	3.74
Log Po/w (WLOGP) :	4.25
Log Po/w (MLOGP) :	3.23
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	3.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.62
Solubility :	0.00915 mg/ml ; 0.0000242 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.85
Solubility :	0.000533 mg/ml ; 0.00000141 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.83
Solubility :	0.00558 mg/ml ; 0.0000148 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.06

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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