24634-61-5 Potassium (2E,4E)-hexa-2,4-dienoate

Introduction

CAS No. :	24634-61-5	MDL No. :	MFCD00016546
Formula :	C6H7KO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CHHHXKFHOYLYRE-STWYSWDKSA-M
M.W :	150.22	Pubchem ID :	23676745
Synonyms :	Sorbic acid potassium	Chemical Name :	Potassium (2E,4E)-hexa-2,4-dienoate

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.84
TPSA :	40.13 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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-7.65
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	-0.13
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	0.57
Consensus Log Po/w :	-0.96

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	5.01 mg/ml ; 0.0333 mol/l
Class :	Very soluble
Log S (Ali) :	-1.77
Solubility :	2.53 mg/ml ; 0.0168 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.24
Solubility :	260.0 mg/ml ; 1.73 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.95

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

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