Fumaric acid xpotassium salt

Introduction

CAS No. :	7704-72-5	MDL No. :	MFCD00039096
Formula :	C4H4O4.xK	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	0.00	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	24.41
TPSA :	74.6 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-6.13
Log Po/w (XLOGP3) :	-0.34
Log Po/w (WLOGP) :	-0.29
Log Po/w (MLOGP) :	-0.64
Log Po/w (SILICOS-IT) :	-0.81
Consensus Log Po/w :	-1.64

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.46
Solubility :	54.3 mg/ml ; 0.35 mol/l
Class :	Very soluble
Log S (Ali) :	-0.76
Solubility :	26.7 mg/ml ; 0.172 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.34
Solubility :	3370.0 mg/ml ; 21.7 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

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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