Butane-1,2,3,4-tetracarboxylic acid

Introduction

CAS No. :	1703-58-8	MDL No. :	MFCD00002722
Formula :	C8H10O8	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GGAUUQHSCNMCAU-UHFFFAOYSA-N
M.W :	234.16	Pubchem ID :	15560
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	7
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	47.66
TPSA :	149.2 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) :	-8.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.46
Log Po/w (XLOGP3) :	-1.71
Log Po/w (WLOGP) :	-0.66
Log Po/w (MLOGP) :	-0.86
Log Po/w (SILICOS-IT) :	-1.25
Consensus Log Po/w :	-0.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.25
Solubility :	414.0 mg/ml ; 1.77 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.91
Solubility :	28.8 mg/ml ; 0.123 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.71
Solubility :	12000.0 mg/ml ; 51.3 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.83

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H302-H319	Packing Group:
GHS Pictogram:

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