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Plant Name |
Plant List having: 1-hydroxy-9,10-anthraquinone | 1 | Rubia cordifolia |
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Details of : 1-hydroxy-9,10-anthraquinone
Canonical Smiles : C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O
Inchi Key : BTLXPCBPYBNQNR-UHFFFAOYSA-N
IUPAC : 1-hydroxyanthracene-9,10-dione
Pubchem ID : 8512
Smiles : O=C1c2ccccc2C(=O)c2c(O)cccc21
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 224.05
Volume : 230.31
Density : 0.973
nHA : 3
nHD : 1
nRot : 0
nRing : 3
Max Ring : 14
nHet: 3
fChar : 0
nRig : 18
Flexibility : 0
Stereo Centers : 0
TPSA : 54.37
logS : -5.205
logP: 3.586
logD7.4 : 2.94
ABSORPTION
Caco-2 Permeability : -4.748
MDCK Permeability : 0.0000161588
Pgp-inhibitor : 0.292
Pgp-substrate : 0
HIA : 0.007
F20% : 0.012
F30% : 0.997
DISTRIBUTION
PPB : 0.991343
VD : 0.662
BBB Penetration : 0.242
Fu : 0.0138222
METABOLISM
CYP 1A2 inhibitor : 0.968
CYP 1A2 substrate : 0.13
CYP 2C19 inhibitor : 0.489
CYP 2C19 substrate : 0.061
CYP 2C9 inhibitor : 0.619
CYP 2C9 substrate : 0.541
CYP 2D6 inhibitor : 0.466
CYP 2D6 substrate : 0.241
CYP 3A4 inhibitor : 0.516
CYP 3A4 substrate : 0.151
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MEDICINAL CHEMISTRY
QED : 0.636
SAscore : 1.793
Fsp : 0
MCE-18 : 32
NPscore : 0.809
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.018
H-HT : 0.052
DILI : 0.928
AMES Toxicity : 0.871
Rat Oral Acute Toxicity : 0.203
FDAMDD : 0.118
Skin Sensitization : 0.315
Carcinogencity : 0.929
Eye Corrosion : 0.005
Eye Irritation : 0.987
Respiratory Toxicity : 0.05
Bioconcentration Factor : 1.999
IGC50 : 5.226
LC50FM : 5.184
LC50DM : 6.82
NR-AR : 0.396
NR-AR-LBD: 0.297
NR-AhR : 0.963
NR-Aromatase : 0.567
NR-ER : 0.897
NR-ER-LBD : 0.847
NR-PPAR-gamma : 0.845
SR-ARE : 0.92
SR-ATAD5 : 0.781
SR-HSE : 0.004
SR-MMP : 0.963
SR-p53 : 0.461
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 4.304
t1/2 : 0.115
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