Canonical Smiles : CN1CC(=O)N=C1N
Inchi Key : DDRJAANPRJIHGJ-UHFFFAOYSA-N
IUPAC : 2-amino-3-methyl-4H-imidazol-5-one
Pubchem ID : 588
Smiles : Cn1cc(O)[nH]c1=N
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 113.06
Volume : 105.692
Density : 1.07
nHA : 4
nHD : 3
nRot : 0
nRing : 1
Max Ring : 5
nHet: 4
fChar : 0
nRig : 6
Flexibility : 0
Stereo Centers : 0
TPSA : 64.8
logS : -0.87
logP: -1.931
logD7.4 : -1.368
ABSORPTION
Caco-2 Permeability : -5.88
MDCK Permeability : 0.00050484
Pgp-inhibitor : 0
Pgp-substrate : 0.303
HIA : 0.017
F20% : 0.087
F30% : 0.015
DISTRIBUTION
PPB : 0.112425
VD : 1.143
BBB Penetration : 0.451
Fu : 0.76269
METABOLISM
CYP 1A2 inhibitor : 0.013
CYP 1A2 substrate : 0.196
CYP 2C19 inhibitor : 0.031
CYP 2C19 substrate : 0.057
CYP 2C9 inhibitor : 0.005
CYP 2C9 substrate : 0.068
CYP 2D6 inhibitor : 0.049
CYP 2D6 substrate : 0.595
CYP 3A4 inhibitor : 0.003
CYP 3A4 substrate : 0.094
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MEDICINAL CHEMISTRY
QED : 0.418
SAscore : 4.078
Fsp : 0.25
MCE-18 : 6
NPscore : -0.002
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 : 0.978
DILI : 0.77
AMES Toxicity : 0.139
Rat Oral Acute Toxicity : 0.482
FDAMDD : 0.039
Skin Sensitization : 0.43
Carcinogencity : 0.971
Eye Corrosion : 0.006
Eye Irritation : 0.539
Respiratory Toxicity : 0.813
Bioconcentration Factor : -0.013
IGC50 : 1.89
LC50FM : 2.892
LC50DM : 4.226
NR-AR : 0.007
NR-AR-LBD: 0.002
NR-AhR : 0.013
NR-Aromatase : 0.003
NR-ER : 0.068
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.002
SR-ARE : 0.013
SR-ATAD5 : 0.005
SR-HSE : 0.002
SR-MMP : 0.004
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 : 1
EXCRETION
CL : 8.056
t1/2 : 0.883
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