Canonical Smiles : C1(=O)C(=O)NC(=O)NC1=O
Inchi Key : HIMXGTXNXJYFGB-UHFFFAOYSA-N
IUPAC : 1,3-diazinane-2,4,5,6-tetrone
Pubchem ID : 5781
Smiles : O=C1NC(=O)C(=O)C(=O)N1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 142
Volume : 115.793
Density : 1.226
nHA : 6
nHD : 2
nRot : 0
nRing : 1
Max Ring : 6
nHet: 6
fChar : 0
nRig : 10
Flexibility : 0
Stereo Centers : 0
TPSA : 92.34
logS : -1.365
logP: -1.16
logD7.4 : -0.959
ABSORPTION
Caco-2 Permeability : -5.41
MDCK Permeability : 0.0000173607
Pgp-inhibitor : 0.002
Pgp-substrate : 0.096
HIA : 0.013
F20% : 0.004
F30% : 0.367
DISTRIBUTION
PPB : 0.159867
VD : 0.219
BBB Penetration : 0.996
Fu : 0.729937
METABOLISM
CYP 1A2 inhibitor : 0.06
CYP 1A2 substrate : 0.06
CYP 2C19 inhibitor : 0.073
CYP 2C19 substrate : 0.06
CYP 2C9 inhibitor : 0.003
CYP 2C9 substrate : 0.548
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.125
CYP 3A4 inhibitor : 0.003
CYP 3A4 substrate : 0.044
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MEDICINAL CHEMISTRY
QED : 0.38
SAscore : 2.545
Fsp : 0
MCE-18 : 7
NPscore : 0.016
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.033
H-HT : 0.043
DILI : 0.896
AMES Toxicity : 0.298
Rat Oral Acute Toxicity : 0.016
FDAMDD : 0.009
Skin Sensitization : 0.847
Carcinogencity : 0.008
Eye Corrosion : 0.005
Eye Irritation : 0.859
Respiratory Toxicity : 0.202
Bioconcentration Factor : 0.452
IGC50 : 2.874
LC50FM : 2.353
LC50DM : 1.597
NR-AR : 0.004
NR-AR-LBD: 0.002
NR-AhR : 0.014
NR-Aromatase : 0.01
NR-ER : 0.093
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.007
SR-ARE : 0.602
SR-ATAD5 : 0.008
SR-HSE : 0.017
SR-MMP : 0.011
SR-p53 : 0.098
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.171
t1/2 : 0.742
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