888504-28-7 Potassium 5-methyl-1,3,4-oxadiazole-2-carboxylate

Introduction

CAS No. :	888504-28-7	MDL No. :	MFCD08060085
Formula :	C4H3KN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BRHMYHXNUGVBCU-UHFFFAOYSA-M
M.W :	166.18	Pubchem ID :	24820502
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	24.28
TPSA :	79.05 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) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-4.6
Log Po/w (XLOGP3) :	0.01
Log Po/w (WLOGP) :	-1.26
Log Po/w (MLOGP) :	-0.82
Log Po/w (SILICOS-IT) :	0.3
Consensus Log Po/w :	-1.27

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.18
Solubility :	11.0 mg/ml ; 0.066 mol/l
Class :	Very soluble
Log S (Ali) :	-1.22
Solubility :	9.98 mg/ml ; 0.06 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.59
Solubility :	42.9 mg/ml ; 0.258 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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