77-92-9|2-Hydroxypropane-1,2,3-tricarboxylic acid

Introduction

CAS No. :	77-92-9	MDL No. :	MFCD00011669
Formula :	C6H8O7	Boiling Point :	-
Linear Structure Formula :	HOC(COOH)(CH2CO2H)2	InChI Key :	KRKNYBCHXYNGOX-UHFFFAOYSA-N
M.W :	192.12	Pubchem ID :	311
Synonyms :		Chemical Name :	2-Hydroxypropane-1,2,3-tricarboxylic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	37.47
TPSA :	132.13 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) :	-8.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.49
Log Po/w (XLOGP3) :	-1.72
Log Po/w (WLOGP) :	-1.25
Log Po/w (MLOGP) :	-1.48
Log Po/w (SILICOS-IT) :	-1.6
Consensus Log Po/w :	-1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.38
Solubility :	463.0 mg/ml ; 2.41 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.54
Solubility :	55.3 mg/ml ; 0.288 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.71
Solubility :	9900.0 mg/ml ; 51.5 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P304+P340+P312-P305+P351+P338-P337+P313-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H319-H335	Packing Group:	N/A
GHS Pictogram:

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