Canonical Smiles : C1C(=O)NC(=O)NC1=O
Inchi Key : HNYOPLTXPVRDBG-UHFFFAOYSA-N
IUPAC : 1,3-diazinane-2,4,6-trione
Pubchem ID : 6211
Smiles : O=c1cc(O)[nH]c(=O)[nH]1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 128.02
Volume : 109.639
Density : 1.168
nHA : 5
nHD : 3
nRot : 0
nRing : 1
Max Ring : 6
nHet: 5
fChar : 0
nRig : 8
Flexibility : 0
Stereo Centers : 0
TPSA : 85.95
logS : -2.197
logP: -1.254
logD7.4 : -0.504
ABSORPTION
Caco-2 Permeability : -5.921
MDCK Permeability : 0.0000376988
Pgp-inhibitor : 0
Pgp-substrate : 0.007
HIA : 0.962
F20% : 0.627
F30% : 0.88
DISTRIBUTION
PPB : 0.0889335
VD : 0.521
BBB Penetration : 0.11
Fu : 0.821057
METABOLISM
CYP 1A2 inhibitor : 0.01
CYP 1A2 substrate : 0.97
CYP 2C19 inhibitor : 0.025
CYP 2C19 substrate : 0.044
CYP 2C9 inhibitor : 0.007
CYP 2C9 substrate : 0.115
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.058
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.092
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MEDICINAL CHEMISTRY
QED : 0.409
SAscore : 2.886
Fsp : 0
MCE-18 : 6
NPscore : -0.312
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.008
H-HT : 0.149
DILI : 0.979
AMES Toxicity : 0.047
Rat Oral Acute Toxicity : 0.018
FDAMDD : 0.007
Skin Sensitization : 0.312
Carcinogencity : 0.181
Eye Corrosion : 0.004
Eye Irritation : 0.539
Respiratory Toxicity : 0.472
Bioconcentration Factor : 0.205
IGC50 : 1.684
LC50FM : 2.558
LC50DM : 3.505
NR-AR : 0.035
NR-AR-LBD: 0.001
NR-AhR : 0.01
NR-Aromatase : 0.003
NR-ER : 0.047
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.001
SR-ARE : 0.013
SR-ATAD5 : 0.006
SR-HSE : 0.001
SR-MMP : 0.006
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 7.597
t1/2 : 0.912
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