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Plant Name |
Plant List having: di-(2-hydroxy-1,4-naphthoquinone-3)-methane | 1 | Impatiens balsamina |
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Details of : di-(2-hydroxy-1,4-naphthoquinone-3)-methane
Canonical Smiles : C1=CC=C2C(=C1)C(=CC(=O)C2=O)O
Inchi Key : WVCHIGAIXREVNS-UHFFFAOYSA-N
IUPAC : 4-hydroxynaphthalene-1,2-dione
Pubchem ID : 6755
Smiles : O=C1CC(=O)c2ccccc2C1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 174.03
Volume : 174.955
Density : 0.995
nHA : 3
nHD : 0
nRot : 0
nRing : 2
Max Ring : 10
nHet: 3
fChar : 0
nRig : 14
Flexibility : 0
Stereo Centers : 0
TPSA : 51.21
logS : -3.604
logP: 0.959
logD7.4 : 1.076
ABSORPTION
Caco-2 Permeability : -4.527
MDCK Permeability : 0.0000295797
Pgp-inhibitor : 0.073
Pgp-substrate : 0
HIA : 0.008
F20% : 0.005
F30% : 0.023
DISTRIBUTION
PPB : 0.722612
VD : 0.405
BBB Penetration : 0.724
Fu : 0.200046
METABOLISM
CYP 1A2 inhibitor : 0.933
CYP 1A2 substrate : 0.107
CYP 2C19 inhibitor : 0.355
CYP 2C19 substrate : 0.072
CYP 2C9 inhibitor : 0.237
CYP 2C9 substrate : 0.383
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.208
CYP 3A4 inhibitor : 0.042
CYP 3A4 substrate : 0.162
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MEDICINAL CHEMISTRY
QED : 0.436
SAscore : 2.133
Fsp : 0.1
MCE-18 : 24
NPscore : 0.497
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 2
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.033
H-HT : 0.058
DILI : 0.935
AMES Toxicity : 0.804
Rat Oral Acute Toxicity : 0.335
FDAMDD : 0.024
Skin Sensitization : 0.843
Carcinogencity : 0.621
Eye Corrosion : 0.585
Eye Irritation : 0.987
Respiratory Toxicity : 0.497
Bioconcentration Factor : 0.87
IGC50 : 4.913
LC50FM : 5.162
LC50DM : 4.201
NR-AR : 0.015
NR-AR-LBD: 0.023
NR-AhR : 0.971
NR-Aromatase : 0.039
NR-ER : 0.805
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.494
SR-ARE : 0.945
SR-ATAD5 : 0.87
SR-HSE : 0.039
SR-MMP : 0.54
SR-p53 : 0.894
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 6.788
t1/2 : 0.339
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