Benzene-1,3,5-tricarboxylic acid

Introduction

CAS No. :	554-95-0	MDL No. :	MFCD00002517
Formula :	C9H6O6	Boiling Point :	-
Linear Structure Formula :	(C6H3)(C(O)OH)3	InChI Key :	QMKYBPDZANOJGF-UHFFFAOYSA-N
M.W :	210.14	Pubchem ID :	11138
Synonyms :	Benzene-1,3,5-tricarboxylic acid;NSC 3998;TMA	Chemical Name :	Benzene-1,3,5-tricarboxylic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	47.32
TPSA :	111.9 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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.17
Log Po/w (XLOGP3) :	0.5
Log Po/w (WLOGP) :	0.78
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	0.07
Consensus Log Po/w :	0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	5.84 mg/ml ; 0.0278 mol/l
Class :	Very soluble
Log S (Ali) :	-2.42
Solubility :	0.799 mg/ml ; 0.0038 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.53
Solubility :	62.6 mg/ml ; 0.298 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.15

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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