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Plant List having: 2,4-Imidazolidinedione | 1 | Pavetta indica |
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Details of : 2,4-Imidazolidinedione
Canonical Smiles : C1C(=O)Nc(=O)N1
Inchi Key : Wjrbrslfgcuecm-Uhfffaoysa-N
IUPAC : Imidazolidine-2,4-Dione
Pubchem ID : 10006
Smiles : O=c1[nH]cc(O)[nH]1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 100.03
Volume : 86.189
Density : 1.161
nHA : 4
nHD : 3
nRot : 0
nRing : 1
Max Ring : 5
nHet: 4
fChar : 0
nRig : 6
Flexibility : 0
Stereo Centers : 0
TPSA : 68.88
logS : -1.166
logP: -0.892
logD7.4 : -0.304
ABSORPTION
Caco-2 Permeability : -5.411
MDCK Permeability : 0.0000158763
Pgp-inhibitor : 0
Pgp-substrate : 0.004
HIA : 0.904
F20% : 0.729
F30% : 0.898
DISTRIBUTION
PPB : 0.0704899
VD : 0.611
BBB Penetration : 0.114
Fu : 0.8735
METABOLISM
CYP 1A2 inhibitor : 0.014
CYP 1A2 substrate : 0.971
CYP 2C19 inhibitor : 0.033
CYP 2C19 substrate : 0.053
CYP 2C9 inhibitor : 0.01
CYP 2C9 substrate : 0.229
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.052
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.127
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MEDICINAL CHEMISTRY
QED : 0.407
SAscore : 3.482
Fsp : 0
MCE-18 : 5
NPscore : -0.025
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 : 0.021
H-HT : 0.228
DILI : 0.957
AMES Toxicity : 0.025
Rat Oral Acute Toxicity : 0.184
FDAMDD : 0.008
Skin Sensitization : 0.177
Carcinogencity : 0.269
Eye Corrosion : 0.007
Eye Irritation : 0.905
Respiratory Toxicity : 0.083
Bioconcentration Factor : 0.023
IGC50 : 1.646
LC50FM : 2.882
LC50DM : 3.973
NR-AR : 0.01
NR-AR-LBD: 0.001
NR-AhR : 0.012
NR-Aromatase : 0.003
NR-ER : 0.055
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.001
SR-ARE : 0.014
SR-ATAD5 : 0.009
SR-HSE : 0.002
SR-MMP : 0.005
SR-p53 : 0.004
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 : 9.889
t1/2 : 0.929
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