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Details of : Tyrosine Cation Radical
Canonical Smiles : C1=CC(=CC=C1CC(C(=O)O)N)[OH+]
Inchi Key : MULVJZGDDYHMNG-UHFFFAOYSA-N
IUPAC :
Pubchem ID : 5460802
Smiles : C1=CC(=CC=C1CC(C(=O)O)N)[OH+]
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 180.07
Volume : 181.167
Density : 0.994
nHA : 4
nHD : 3
nRot : 3
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 7
Flexibility : 0.429
Stereo Centers : 1
TPSA : 83.22
logS : -2.17
logP: -2.02
logD7.4 : -0.329
ABSORPTION
Caco-2 Permeability : -5.704
MDCK Permeability : 0.00087614
Pgp-inhibitor : 0
Pgp-substrate : 0.362
HIA : 0.012
F20% : 0.001
F30% : 0.001
DISTRIBUTION
PPB : 0.334906
VD : 0.331
BBB Penetration : 0.155
Fu : 0.723468
METABOLISM
CYP 1A2 inhibitor : 0.042
CYP 1A2 substrate : 0.05
CYP 2C19 inhibitor : 0.081
CYP 2C19 substrate : 0.063
CYP 2C9 inhibitor : 0.023
CYP 2C9 substrate : 0.541
CYP 2D6 inhibitor : 0.054
CYP 2D6 substrate : 0.393
CYP 3A4 inhibitor : 0.027
CYP 3A4 substrate : 0.082
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MEDICINAL CHEMISTRY
QED : 0.721
SAscore : 3.057
Fsp : 0.222
MCE-18 : 14
NPscore : 0.549
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 : 0.116
H-HT : 0.243
DILI : 0.017
AMES Toxicity : 0.026
Rat Oral Acute Toxicity : 0.727
FDAMDD : 0.02
Skin Sensitization : 0.271
Carcinogencity : 0.258
Eye Corrosion : 0.006
Eye Irritation : 0.071
Respiratory Toxicity : 0.226
Bioconcentration Factor : 0.341
IGC50 : 2.723
LC50FM : 2.748
LC50DM : 3.507
NR-AR : 0.236
NR-AR-LBD: 0.063
NR-AhR : 0.127
NR-Aromatase : 0.006
NR-ER : 0.086
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.009
SR-ARE : 0.031
SR-ATAD5 : 0.012
SR-HSE : 0.007
SR-MMP : 0.011
SR-p53 : 0.021
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 : 13.989
t1/2 : 0.718
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