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Details of : L(+)-Tyrosine
Canonical Smiles : C1=CC(=CC=C1CC(C(=O)[O-])N)[O-].[Na+].[Na+]
Inchi Key : ASIYFCYUCMQNGK-JZGIKJSDSA-L
IUPAC : disodium;(2S)-2-amino-3-(4-oxidophenyl)propanoate
Pubchem ID : 44120124
Smiles : NC(Cc1ccc([O-])cc1)C(=O)[O-]
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 179.06
Volume : 179.849
Density : 0.996
nHA : 4
nHD : 2
nRot : 3
nRing : 1
Max Ring : 6
nHet: 4
fChar : -2
nRig : 7
Flexibility : 0.429
Stereo Centers : 1
TPSA : 89.21
logS : -1.118
logP: -1.9
logD7.4 : -1.863
ABSORPTION
Caco-2 Permeability : -4.793
MDCK Permeability : 0.000115209
Pgp-inhibitor : 0
Pgp-substrate : 0.004
HIA : 0.005
F20% : 0.001
F30% : 0
DISTRIBUTION
PPB : 0.25031
VD : 0.419
BBB Penetration : 0.409
Fu : 0.781449
METABOLISM
CYP 1A2 inhibitor : 0.042
CYP 1A2 substrate : 0.038
CYP 2C19 inhibitor : 0.055
CYP 2C19 substrate : 0.094
CYP 2C9 inhibitor : 0.03
CYP 2C9 substrate : 0.719
CYP 2D6 inhibitor : 0.027
CYP 2D6 substrate : 0.215
CYP 3A4 inhibitor : 0.009
CYP 3A4 substrate : 0.127
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MEDICINAL CHEMISTRY
QED : 0.603
SAscore : 3.909
Fsp : 0.222
MCE-18 : 14
NPscore : 0.084
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 : 0.258
H-HT : 0.933
DILI : 0.035
AMES Toxicity : 0.58
Rat Oral Acute Toxicity : 0.66
FDAMDD : 0.695
Skin Sensitization : 0.742
Carcinogencity : 0.454
Eye Corrosion : 0.021
Eye Irritation : 0.078
Respiratory Toxicity : 0.352
Bioconcentration Factor : 0.403
IGC50 : 3.154
LC50FM : 2.968
LC50DM : 4.156
NR-AR : 0.488
NR-AR-LBD: 0.309
NR-AhR : 0.048
NR-Aromatase : 0.005
NR-ER : 0.155
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.007
SR-ARE : 0.03
SR-ATAD5 : 0.01
SR-HSE : 0.019
SR-MMP : 0.008
SR-p53 : 0.008
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 : 2.203
t1/2 : 0.843
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