Propane-1,2,3-tricarboxylic acid

Introduction

CAS No. :	99-14-9	MDL No. :	MFCD00002723
Formula :	C6H8O6	Boiling Point :	-
Linear Structure Formula :	(HO2CCH2)2CHCO2H	InChI Key :	KQTIIICEAUMSDG-UHFFFAOYSA-N
M.W :	176.12	Pubchem ID :	14925
Synonyms :		Chemical Name :	Propane-1,2,3-tricarboxylic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	36.27
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) :	-8.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.26
Log Po/w (XLOGP3) :	-1.25
Log Po/w (WLOGP) :	-0.36
Log Po/w (MLOGP) :	-0.68
Log Po/w (SILICOS-IT) :	-0.94
Consensus Log Po/w :	-0.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.19
Solubility :	270.0 mg/ml ; 1.53 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.6
Solubility :	43.8 mg/ml ; 0.249 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.14
Solubility :	2450.0 mg/ml ; 13.9 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

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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