Potassium heptadecanoate

Introduction

CAS No. :	17378-36-8	MDL No. :	MFCD28010235
Formula :	C17H33KO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PLNPAJUNRPFSDU-UHFFFAOYSA-M
M.W :	308.54	Pubchem ID :	23668524
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	15
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	83.66
TPSA :	40.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-7.35
Log Po/w (XLOGP3) :	7.69
Log Po/w (WLOGP) :	4.61
Log Po/w (MLOGP) :	4.44
Log Po/w (SILICOS-IT) :	5.69
Consensus Log Po/w :	3.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.61
Solubility :	0.000761 mg/ml ; 0.00000247 mol/l
Class :	Moderately soluble
Log S (Ali) :	-8.37
Solubility :	0.0000013 mg/ml ; 0.0000000042 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.71
Solubility :	0.000597 mg/ml ; 0.00000194 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.67

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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