Cyclohexane-1,2,4,5-tetracarboxylic acid

Introduction

CAS No. :	15383-49-0	MDL No. :	MFCD00435556
Formula :	C10H12O8	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZPAKUZKMGJJMAA-UHFFFAOYSA-N
M.W :	260.20	Pubchem ID :	2834946
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	55.16
TPSA :	149.2 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) :	-8.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.43
Log Po/w (XLOGP3) :	-1.16
Log Po/w (WLOGP) :	-0.42
Log Po/w (MLOGP) :	-0.63
Log Po/w (SILICOS-IT) :	-1.57
Consensus Log Po/w :	-0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.46
Solubility :	90.5 mg/ml ; 0.348 mol/l
Class :	Very soluble
Log S (Ali) :	-1.48
Solubility :	8.6 mg/ml ; 0.0331 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.88
Solubility :	19600.0 mg/ml ; 75.2 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.4

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

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