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Plant List having: 2,3-dihydro-5-hydroxy-2-methyl-1,4-naphthalenedione | 1 | Juglans regia |
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Details of : 2,3-dihydro-5-hydroxy-2-methyl-1,4-naphthalenedione
Canonical Smiles : CC1CC(=O)C2=C(C1=O)C=CC=C2O
Inchi Key : ALPCEXCHMFUSAN-UHFFFAOYSA-N
IUPAC : 5-hydroxy-2-methyl-2,3-dihydronaphthalene-1,4-dione
Pubchem ID : 14412241
Smiles : Cc1cc(O)c2c(O)cccc2c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 190.06
Volume : 194.888
Density : 0.975
nHA : 3
nHD : 3
nRot : 0
nRing : 2
Max Ring : 10
nHet: 3
fChar : 0
nRig : 11
Flexibility : 0
Stereo Centers : 0
TPSA : 60.69
logS : -2.718
logP: 2.668
logD7.4 : 2.195
ABSORPTION
Caco-2 Permeability : -4.88
MDCK Permeability : 0.0000118229
Pgp-inhibitor : 0.004
Pgp-substrate : 0.004
HIA : 0.074
F20% : 0.842
F30% : 0.989
DISTRIBUTION
PPB : 0.970038
VD : 0.424
BBB Penetration : 0.062
Fu : 0.028315
METABOLISM
CYP 1A2 inhibitor : 0.981
CYP 1A2 substrate : 0.877
CYP 2C19 inhibitor : 0.144
CYP 2C19 substrate : 0.073
CYP 2C9 inhibitor : 0.442
CYP 2C9 substrate : 0.782
CYP 2D6 inhibitor : 0.659
CYP 2D6 substrate : 0.623
CYP 3A4 inhibitor : 0.201
CYP 3A4 substrate : 0.164
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MEDICINAL CHEMISTRY
QED : 0.558
SAscore : 2.254
Fsp : 0.091
MCE-18 : 12
NPscore : 1.182
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 : 0.009
H-HT : 0.027
DILI : 0.294
AMES Toxicity : 0.781
Rat Oral Acute Toxicity : 0.696
FDAMDD : 0.752
Skin Sensitization : 0.951
Carcinogencity : 0.732
Eye Corrosion : 0.441
Eye Irritation : 0.972
Respiratory Toxicity : 0.798
Bioconcentration Factor : 1.067
IGC50 : 4.15
LC50FM : 4.633
LC50DM : 5.456
NR-AR : 0.006
NR-AR-LBD: 0.055
NR-AhR : 0.965
NR-Aromatase : 0.201
NR-ER : 0.579
NR-ER-LBD : 0.83
NR-PPAR-gamma : 0.975
SR-ARE : 0.885
SR-ATAD5 : 0.386
SR-HSE : 0.851
SR-MMP : 0.915
SR-p53 : 0.873
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 15.012
t1/2 : 0.862
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