6205-14-7 1,2-Dihydroxypropane-1,2,3-tricarboxylic acid

Introduction

CAS No. :	6205-14-7	MDL No. :	MFCD02093093
Formula :	C6H8O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZMJBYMUCKBYSCP-UHFFFAOYSA-N
M.W :	208.12	Pubchem ID :	123908
Synonyms :	HCA	Chemical Name :	1,2-Dihydroxypropane-1,2,3-tricarboxylic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	5.0
Molar Refractivity :	38.63
TPSA :	152.36 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-9.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.05
Log Po/w (XLOGP3) :	-2.56
Log Po/w (WLOGP) :	-2.28
Log Po/w (MLOGP) :	-2.27
Log Po/w (SILICOS-IT) :	-2.27
Consensus Log Po/w :	-2.08

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	0.81
Solubility :	1350.0 mg/ml ; 6.49 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.09
Solubility :	168.0 mg/ml ; 0.805 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	2.64
Solubility :	90800.0 mg/ml ; 437.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

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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