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Plant Name |
Plant List having: 1,3,5,8-tetrahydroxy xanthone | 1 | Swertia chirayita |
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Details of : 1,3,5,8-tetrahydroxy xanthone
Canonical Smiles : CC(=CCC1=C(C2=C(C=C1O)OC3=C(C=CC(=C3C2=O)O)O)O)C
Inchi Key : AQSBDDHXYVQYHC-UHFFFAOYSA-N
IUPAC : 1,3,5,8-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
Pubchem ID : 14492422
Smiles : CC(C)=CCc1c(O)cc2oc3c(O)ccc(O)c3c(=O)c2c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 328.09
Volume : 325.865
Density : 1.007
nHA : 6
nHD : 4
nRot : 2
nRing : 3
Max Ring : 14
nHet: 6
fChar : 0
nRig : 18
Flexibility : 0.111
Stereo Centers : 0
TPSA : 111.13
logS : -3.159
logP: 4.379
logD7.4 : 2.304
ABSORPTION
Caco-2 Permeability : -4.976
MDCK Permeability : 0.0000094667
Pgp-inhibitor : 0.013
Pgp-substrate : 0.135
HIA : 0.058
F20% : 0.448
F30% : 0.975
DISTRIBUTION
PPB : 0.917089
VD : 0.663
BBB Penetration : 0.004
Fu : 0.11491
METABOLISM
CYP 1A2 inhibitor : 0.912
CYP 1A2 substrate : 0.276
CYP 2C19 inhibitor : 0.265
CYP 2C19 substrate : 0.054
CYP 2C9 inhibitor : 0.739
CYP 2C9 substrate : 0.794
CYP 2D6 inhibitor : 0.501
CYP 2D6 substrate : 0.203
CYP 3A4 inhibitor : 0.105
CYP 3A4 substrate : 0.05
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MEDICINAL CHEMISTRY
QED : 0.326
SAscore : 2.935
Fsp : 0.167
MCE-18 : 20
NPscore : 2.27
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.515
DILI : 0.974
AMES Toxicity : 0.708
Rat Oral Acute Toxicity : 0.216
FDAMDD : 0.189
Skin Sensitization : 0.905
Carcinogencity : 0.236
Eye Corrosion : 0.005
Eye Irritation : 0.908
Respiratory Toxicity : 0.131
Bioconcentration Factor : 1.223
IGC50 : 4.177
LC50FM : 5.324
LC50DM : 5.981
NR-AR : 0.007
NR-AR-LBD: 0.082
NR-AhR : 0.934
NR-Aromatase : 0.815
NR-ER : 0.846
NR-ER-LBD : 0.836
NR-PPAR-gamma : 0.968
SR-ARE : 0.857
SR-ATAD5 : 0.185
SR-HSE : 0.599
SR-MMP : 0.94
SR-p53 : 0.942
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 6
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 6.901
t1/2 : 0.798
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