83400-91-3 Potassium 2,2-dimethyl-1,3-dioxolane-4-carboxylate

Introduction

CAS No. :	83400-91-3	MDL No. :	MFCD08274678
Formula :	C6H9KO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZOISWEHAOHFWAH-UHFFFAOYSA-M
M.W :	184.23	Pubchem ID :	23678349
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.88
TPSA :	58.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-7.92
Log Po/w (XLOGP3) :	0.05
Log Po/w (WLOGP) :	-1.11
Log Po/w (MLOGP) :	-0.44
Log Po/w (SILICOS-IT) :	0.4
Consensus Log Po/w :	-1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.95
Solubility :	20.8 mg/ml ; 0.113 mol/l
Class :	Very soluble
Log S (Ali) :	-0.83
Solubility :	27.0 mg/ml ; 0.147 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.08
Solubility :	155.0 mg/ml ; 0.839 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.99

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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