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Plant Name |
Plant List having: 2-hydroxy-3-methoxy-1,4-naphthoquinone | 1 | Impatiens balsamina |
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Details of : 2-hydroxy-3-methoxy-1,4-naphthoquinone
Canonical Smiles : COC1=C(C(=O)C2=CC=CC=C2C1=O)O
Inchi Key : JNBVXNSWFXSRGS-UHFFFAOYSA-N
IUPAC : 2-hydroxy-3-methoxynaphthalene-1,4-dione
Pubchem ID : 135432392
Smiles : COC1=C(C(=O)C2=CC=CC=C2C1=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.04
Volume : 201.042
Density : 1.015
nHA : 4
nHD : 0
nRot : 1
nRing : 2
Max Ring : 10
nHet: 4
fChar : 0
nRig : 14
Flexibility : 0.071
Stereo Centers : 1
TPSA : 60.44
logS : -3.131
logP: 0.988
logD7.4 : 1.1
ABSORPTION
Caco-2 Permeability : -4.571
MDCK Permeability : 0.0000330267
Pgp-inhibitor : 0.062
Pgp-substrate : 0
HIA : 0.005
F20% : 0.003
F30% : 0.903
DISTRIBUTION
PPB : 0.792687
VD : 0.331
BBB Penetration : 0.656
Fu : 0.0931325
METABOLISM
CYP 1A2 inhibitor : 0.751
CYP 1A2 substrate : 0.441
CYP 2C19 inhibitor : 0.13
CYP 2C19 substrate : 0.189
CYP 2C9 inhibitor : 0.065
CYP 2C9 substrate : 0.082
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.261
CYP 3A4 inhibitor : 0.016
CYP 3A4 substrate : 0.21
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MEDICINAL CHEMISTRY
QED : 0.497
SAscore : 2.819
Fsp : 0.182
MCE-18 : 37.846
NPscore : 0.603
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 2
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.011
H-HT : 0.077
DILI : 0.972
AMES Toxicity : 0.785
Rat Oral Acute Toxicity : 0.158
FDAMDD : 0.031
Skin Sensitization : 0.643
Carcinogencity : 0.114
Eye Corrosion : 0.06
Eye Irritation : 0.714
Respiratory Toxicity : 0.32
Bioconcentration Factor : 1.056
IGC50 : 5.07
LC50FM : 5.31
LC50DM : 5.438
NR-AR : 0.005
NR-AR-LBD: 0.029
NR-AhR : 0.922
NR-Aromatase : 0.12
NR-ER : 0.482
NR-ER-LBD : 0.021
NR-PPAR-gamma : 0.012
SR-ARE : 0.882
SR-ATAD5 : 0.126
SR-HSE : 0.013
SR-MMP : 0.425
SR-p53 : 0.882
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.496
t1/2 : 0.188
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