Potassium 6-hydroxyhexanoate

Introduction

CAS No. :	21810-34-4	MDL No. :	MFCD27920725
Formula :	C6H11KO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PMNSIPXEFSYNKZ-UHFFFAOYSA-M
M.W :	170.25	Pubchem ID :	23712826
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.95
TPSA :	60.36 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) :	-7.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.81
Log Po/w (XLOGP3) :	-0.41
Log Po/w (WLOGP) :	-0.71
Log Po/w (MLOGP) :	0.39
Log Po/w (SILICOS-IT) :	0.43
Consensus Log Po/w :	-0.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.31
Solubility :	83.9 mg/ml ; 0.493 mol/l
Class :	Very soluble
Log S (Ali) :	-0.39
Solubility :	68.8 mg/ml ; 0.404 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.67
Solubility :	36.6 mg/ml ; 0.215 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

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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