Butane-1,2,4-tricarboxylic acid

Introduction

CAS No. :	923-42-2	MDL No. :	MFCD00152304
Formula :	C7H10O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LOGBRYZYTBQBTB-UHFFFAOYSA-N
M.W :	190.15	Pubchem ID :	222467
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	41.08
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) :	-8.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.05
Log Po/w (XLOGP3) :	-0.89
Log Po/w (WLOGP) :	0.03
Log Po/w (MLOGP) :	-0.33
Log Po/w (SILICOS-IT) :	-0.57
Consensus Log Po/w :	-0.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.06
Solubility :	165.0 mg/ml ; 0.866 mol/l
Class :	Very soluble
Log S (Ali) :	-0.98
Solubility :	20.0 mg/ml ; 0.105 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.73
Solubility :	1030.0 mg/ml ; 5.41 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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