Canonical Smiles : C1=Cc(=C(C=C1Cc(C(=O)O)N)O)O
Inchi Key : Wtdrdqbearuvnc-Lurjtmiesa-N
IUPAC : (2S)-2-Amino-3-(3,4-Dihydroxyphenyl)Propanoic Acid
Pubchem ID : 6047
Smiles : NC(Cc1ccc(O)c(O)c1)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 197.07
Volume : 191.276
Density : 1.03
nHA : 5
nHD : 5
nRot : 3
nRing : 1
Max Ring : 6
nHet: 5
fChar : 0
nRig : 7
Flexibility : 0.429
Stereo Centers : 1
TPSA : 103.78
logS : -2.194
logP: -2.551
logD7.4 : -0.173
ABSORPTION
Caco-2 Permeability : -5.919
MDCK Permeability : 0.000744907
Pgp-inhibitor : 0
Pgp-substrate : 0.65
HIA : 0.017
F20% : 0.003
F30% : 0.003
DISTRIBUTION
PPB : 0.332149
VD : 0.472
BBB Penetration : 0.094
Fu : 0.741962
METABOLISM
CYP 1A2 inhibitor : 0.028
CYP 1A2 substrate : 0.043
CYP 2C19 inhibitor : 0.056
CYP 2C19 substrate : 0.052
CYP 2C9 inhibitor : 0.024
CYP 2C9 substrate : 0.322
CYP 2D6 inhibitor : 0.02
CYP 2D6 substrate : 0.226
CYP 3A4 inhibitor : 0.048
CYP 3A4 substrate : 0.035
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MEDICINAL CHEMISTRY
QED : 0.513
SAscore : 2.427
Fsp : 0.222
MCE-18 : 16
NPscore : 1.186
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.034
H-HT : 0.298
DILI : 0.018
AMES Toxicity : 0.182
Rat Oral Acute Toxicity : 0.214
FDAMDD : 0.013
Skin Sensitization : 0.72
Carcinogencity : 0.116
Eye Corrosion : 0.007
Eye Irritation : 0.089
Respiratory Toxicity : 0.116
Bioconcentration Factor : 0.39
IGC50 : 3.19
LC50FM : 3.123
LC50DM : 3.971
NR-AR : 0.027
NR-AR-LBD: 0.163
NR-AhR : 0.403
NR-Aromatase : 0.008
NR-ER : 0.108
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.046
SR-ARE : 0.065
SR-ATAD5 : 0.013
SR-HSE : 0.013
SR-MMP : 0.077
SR-p53 : 0.025
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 22.504
t1/2 : 0.905
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