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Plant Name |
Plant List having: 1-hydroxy-2-methyl-9,10-an-thraquinone | 1 | Rubia cordifolia |
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Details of : 1-hydroxy-2-methyl-9,10-an-thraquinone
Canonical Smiles : CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O
Inchi Key : CZODYZFOLUNSFR-UHFFFAOYSA-N
IUPAC : 1-hydroxy-2-methylanthracene-9,10-dione
Pubchem ID : 160817
Smiles : Cc1ccc2c(c1O)C(=O)c1ccccc1C2=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 238.06
Volume : 247.606
Density : 0.961
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 : -4.581
logP: 3.935
logD7.4 : 2.851
ABSORPTION
Caco-2 Permeability : -4.787
MDCK Permeability : 0.0000165446
Pgp-inhibitor : 0.146
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.004
F30% : 0.993
DISTRIBUTION
PPB : 0.99932
VD : 0.5
BBB Penetration : 0.15
Fu : 0.00796282
METABOLISM
CYP 1A2 inhibitor : 0.945
CYP 1A2 substrate : 0.396
CYP 2C19 inhibitor : 0.499
CYP 2C19 substrate : 0.067
CYP 2C9 inhibitor : 0.582
CYP 2C9 substrate : 0.386
CYP 2D6 inhibitor : 0.229
CYP 2D6 substrate : 0.242
CYP 3A4 inhibitor : 0.432
CYP 3A4 substrate : 0.176
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MEDICINAL CHEMISTRY
QED : 0.654
SAscore : 1.923
Fsp : 0.067
MCE-18 : 34
NPscore : 0.796
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 : 0.015
H-HT : 0.055
DILI : 0.899
AMES Toxicity : 0.875
Rat Oral Acute Toxicity : 0.382
FDAMDD : 0.65
Skin Sensitization : 0.152
Carcinogencity : 0.946
Eye Corrosion : 0.004
Eye Irritation : 0.975
Respiratory Toxicity : 0.065
Bioconcentration Factor : 1.984
IGC50 : 5.202
LC50FM : 5.223
LC50DM : 6.877
NR-AR : 0.089
NR-AR-LBD: 0.469
NR-AhR : 0.961
NR-Aromatase : 0.642
NR-ER : 0.872
NR-ER-LBD : 0.784
NR-PPAR-gamma : 0.946
SR-ARE : 0.91
SR-ATAD5 : 0.844
SR-HSE : 0.006
SR-MMP : 0.965
SR-p53 : 0.763
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 : 3.82
t1/2 : 0.068
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