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Plant Name |
Plant List having: 1,2,4-trihydroxy-9,10-anthrequinone | 1 | Rubia cordifolia |
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Details of : 1,2,4-trihydroxy-9,10-anthrequinone
Canonical Smiles : C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O
Inchi Key : BBNQQADTFFCFGB-UHFFFAOYSA-N
IUPAC : 1,2,4-trihydroxyanthracene-9,10-dione
Pubchem ID : 6683
Smiles : O=C1CC(=O)c2c(c(O)c3ccccc3c2O)C1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 256.04
Volume : 247.89
Density : 1.033
nHA : 5
nHD : 2
nRot : 0
nRing : 3
Max Ring : 14
nHet: 5
fChar : 0
nRig : 19
Flexibility : 0
Stereo Centers : 0
TPSA : 91.67
logS : -4.044
logP: 2.726
logD7.4 : 1.86
ABSORPTION
Caco-2 Permeability : -4.894
MDCK Permeability : 0.0000166235
Pgp-inhibitor : 0.059
Pgp-substrate : 0
HIA : 0.768
F20% : 0.545
F30% : 0.988
DISTRIBUTION
PPB : 0.975836
VD : 0.617
BBB Penetration : 0.03
Fu : 0.0257799
METABOLISM
CYP 1A2 inhibitor : 0.939
CYP 1A2 substrate : 0.092
CYP 2C19 inhibitor : 0.094
CYP 2C19 substrate : 0.065
CYP 2C9 inhibitor : 0.463
CYP 2C9 substrate : 0.514
CYP 2D6 inhibitor : 0.334
CYP 2D6 substrate : 0.187
CYP 3A4 inhibitor : 0.398
CYP 3A4 substrate : 0.118
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MEDICINAL CHEMISTRY
QED : 0.424
SAscore : 2.529
Fsp : 0.071
MCE-18 : 38.4
NPscore : 0.901
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 2
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.019
H-HT : 0.089
DILI : 0.972
AMES Toxicity : 0.793
Rat Oral Acute Toxicity : 0.124
FDAMDD : 0.052
Skin Sensitization : 0.867
Carcinogencity : 0.595
Eye Corrosion : 0.011
Eye Irritation : 0.948
Respiratory Toxicity : 0.284
Bioconcentration Factor : 1.039
IGC50 : 4.664
LC50FM : 5.296
LC50DM : 5.949
NR-AR : 0.003
NR-AR-LBD: 0.507
NR-AhR : 0.982
NR-Aromatase : 0.169
NR-ER : 0.432
NR-ER-LBD : 0.102
NR-PPAR-gamma : 0.942
SR-ARE : 0.972
SR-ATAD5 : 0.9
SR-HSE : 0.825
SR-MMP : 0.96
SR-p53 : 0.981
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 9
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 6.371
t1/2 : 0.333
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