Sodium 1-hydroxypropane-1,2,3-tricarboxylate

Introduction

CAS No. :	1637-73-6	MDL No. :	MFCD00004241
Formula :	C6H5Na3O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HWMVXEKEEAIYGB-UHFFFAOYSA-K
M.W :	258.07	Pubchem ID :	168942
Synonyms :	Isocitric acid trisodium salt	Chemical Name :	Sodium 1-hydroxypropane-1,2,3-tricarboxylate

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.61
TPSA :	140.62 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-32.26
Log Po/w (XLOGP3) :	-1.8
Log Po/w (WLOGP) :	-5.4
Log Po/w (MLOGP) :	-1.48
Log Po/w (SILICOS-IT) :	-1.61
Consensus Log Po/w :	-8.51

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.02
Solubility :	273.0 mg/ml ; 1.06 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.64
Solubility :	59.6 mg/ml ; 0.231 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	2.07
Solubility :	30200.0 mg/ml ; 117.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.95

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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