Potassium 4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxylate

Introduction

CAS No. :	2207-75-2	MDL No. :	MFCD00010565
Formula :	C4H2KN3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IAPCTXZQXAVYNG-UHFFFAOYSA-M
M.W :	195.17	Pubchem ID :	2723920
Synonyms :	Potassium azaorotate;Potassium otastat;Oxonate, potassium;Oxonic acid potassium salt;Allantoxanic Acid;Oxonic Acid (potassium salt);Oteracil potassium	Chemical Name :	Potassium 4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxylate

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	30.5
TPSA :	118.74 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-8.49
Log Po/w (XLOGP3) :	-0.96
Log Po/w (WLOGP) :	-3.18
Log Po/w (MLOGP) :	-1.84
Log Po/w (SILICOS-IT) :	0.35
Consensus Log Po/w :	-2.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.75
Solubility :	34.8 mg/ml ; 0.178 mol/l
Class :	Very soluble
Log S (Ali) :	-1.05
Solubility :	17.5 mg/ml ; 0.0894 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.46
Solubility :	68.5 mg/ml ; 0.351 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

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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