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Details of : L(+)-Tyrosine
Canonical Smiles : CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O
Inchi Key : CAHKINHBCWCHCF-JTQLQIEISA-N
IUPAC : (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoic acid
Pubchem ID : 68310
Smiles : CC(=O)NC(Cc1ccc(O)cc1)C(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 223.08
Volume : 223.231
Density : 0.999
nHA : 5
nHD : 3
nRot : 5
nRing : 1
Max Ring : 6
nHet: 5
fChar : 0
nRig : 8
Flexibility : 0.625
Stereo Centers : 1
TPSA : 86.63
logS : -1.65
logP: 0.166
logD7.4 : 0.036
ABSORPTION
Caco-2 Permeability : -5.915
MDCK Permeability : 0.000068905
Pgp-inhibitor : 0.001
Pgp-substrate : 0.045
HIA : 0.025
F20% : 0.071
F30% : 0.017
DISTRIBUTION
PPB : 0.245216
VD : 0.227
BBB Penetration : 0.243
Fu : 0.718061
METABOLISM
CYP 1A2 inhibitor : 0.013
CYP 1A2 substrate : 0.063
CYP 2C19 inhibitor : 0.042
CYP 2C19 substrate : 0.054
CYP 2C9 inhibitor : 0.013
CYP 2C9 substrate : 0.905
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.222
CYP 3A4 inhibitor : 0.029
CYP 3A4 substrate : 0.045
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MEDICINAL CHEMISTRY
QED : 0.694
SAscore : 2.144
Fsp : 0.273
MCE-18 : 16
NPscore : 0.306
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.013
H-HT : 0.202
DILI : 0.308
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.024
FDAMDD : 0.013
Skin Sensitization : 0.139
Carcinogencity : 0.091
Eye Corrosion : 0.003
Eye Irritation : 0.055
Respiratory Toxicity : 0.024
Bioconcentration Factor : 0.256
IGC50 : 2.453
LC50FM : 3.05
LC50DM : 3.223
NR-AR : 0.177
NR-AR-LBD: 0.009
NR-AhR : 0.027
NR-Aromatase : 0.004
NR-ER : 0.22
NR-ER-LBD : 0.02
NR-PPAR-gamma : 0.01
SR-ARE : 0.049
SR-ATAD5 : 0.011
SR-HSE : 0.009
SR-MMP : 0.025
SR-p53 : 0.014
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.103
t1/2 : 0.844
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