5-Aminobenzene-1,2,3-tricarboxylic acid

Introduction

CAS No. :	37141-01-8	MDL No. :	MFCD03839869
Formula :	C9H7NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DEMLNKQMKMBNIU-UHFFFAOYSA-N
M.W :	225.16	Pubchem ID :	14434861
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	51.72
TPSA :	137.92 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.4
Log Po/w (XLOGP3) :	-0.18
Log Po/w (WLOGP) :	0.37
Log Po/w (MLOGP) :	-0.77
Log Po/w (SILICOS-IT) :	-0.61
Consensus Log Po/w :	-0.32

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.2
Solubility :	14.1 mg/ml ; 0.0628 mol/l
Class :	Very soluble
Log S (Ali) :	-2.26
Solubility :	1.24 mg/ml ; 0.00549 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.17
Solubility :	153.0 mg/ml ; 0.679 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

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

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