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Details of : Donaxaridine
Canonical Smiles : Cnccc1(C2=Cc=Cc=C2Nc1=O)O
Inchi Key : Zcpfuyxrgakfrp-Uhfffaoysa-N
IUPAC : 3-Hydroxy-3-[2-(Methylamino)Ethyl]-1H-Indol-2-One
Pubchem ID : 10987427
Smiles : CNCCC1(O)C(=O)Nc2ccccc21
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 206.11
Volume : 210.728
Density : 0.978
nHA : 4
nHD : 3
nRot : 3
nRing : 2
Max Ring : 9
nHet: 4
fChar : 0
nRig : 11
Flexibility : 0.273
Stereo Centers : 1
TPSA : 61.36
logS : -2.101
logP: 0.391
logD7.4 : 0.621
ABSORPTION
Caco-2 Permeability : -5.107
MDCK Permeability : 0.0000206191
Pgp-inhibitor : 0
Pgp-substrate : 0.006
HIA : 0.008
F20% : 0.001
F30% : 0.002
DISTRIBUTION
PPB : 0.113287
VD : 2.229
BBB Penetration : 0.875
Fu : 0.814181
METABOLISM
CYP 1A2 inhibitor : 0.023
CYP 1A2 substrate : 0.389
CYP 2C19 inhibitor : 0.025
CYP 2C19 substrate : 0.681
CYP 2C9 inhibitor : 0.013
CYP 2C9 substrate : 0.347
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.337
CYP 3A4 inhibitor : 0.016
CYP 3A4 substrate : 0.858
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MEDICINAL CHEMISTRY
QED : 0.672
SAscore : 3.023
Fsp : 0.364
MCE-18 : 37.6
NPscore : 1.005
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.056
H-HT : 0.205
DILI : 0.054
AMES Toxicity : 0.407
Rat Oral Acute Toxicity : 0.207
FDAMDD : 0.791
Skin Sensitization : 0.426
Carcinogencity : 0.053
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.412
Bioconcentration Factor : 0.308
IGC50 : 1.62
LC50FM : 2.295
LC50DM : 3.558
NR-AR : 0.014
NR-AR-LBD: 0.002
NR-AhR : 0.101
NR-Aromatase : 0.005
NR-ER : 0.128
NR-ER-LBD : 0.004
NR-PPAR-gamma : 0.003
SR-ARE : 0.029
SR-ATAD5 : 0.008
SR-HSE : 0.003
SR-MMP : 0.016
SR-p53 : 0.007
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.716
t1/2 : 0.452
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