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Plant List having: 5,8-trihydroxy-3-methoxyxanthone | 1 | Swertia chirayita |
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Details of : 5,8-trihydroxy-3-methoxyxanthone
Canonical Smiles : COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O
Inchi Key : FUGLBEBIZNJPSY-MYDOPKHDSA-N
IUPAC : 1,5-dihydroxy-3-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one
Pubchem ID : 5487497
Smiles : COc1cc(O)c2c(=O)c3c(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)ccc(O)c3oc2c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 598.15
Volume : 537.658
Density : 1.113
nHA : 16
nHD : 9
nRot : 7
nRing : 5
Max Ring : 14
nHet: 16
fChar : 0
nRig : 29
Flexibility : 0.241
Stereo Centers : 10
TPSA : 258.43
logS : -3.173
logP: -1.283
logD7.4 : 0.337
ABSORPTION
Caco-2 Permeability : -6.356
MDCK Permeability : 0.0000993805
Pgp-inhibitor : 0.001
Pgp-substrate : 0.992
HIA : 0.979
F20% : 0.128
F30% : 0.998
DISTRIBUTION
PPB : 0.694943
VD : 0.728
BBB Penetration : 0.292
Fu : 0.267128
METABOLISM
CYP 1A2 inhibitor : 0.007
CYP 1A2 substrate : 0.044
CYP 2C19 inhibitor : 0.006
CYP 2C19 substrate : 0.101
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.293
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.179
CYP 3A4 inhibitor : 0.003
CYP 3A4 substrate : 0.003
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MEDICINAL CHEMISTRY
QED : 0.126
SAscore : 4.745
Fsp : 0.5
MCE-18 : 119.436
NPscore : 1.809
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.007
H-HT : 0.078
DILI : 0.981
AMES Toxicity : 0.783
Rat Oral Acute Toxicity : 0.026
FDAMDD : 0.003
Skin Sensitization : 0.023
Carcinogencity : 0.287
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.012
Bioconcentration Factor : 0.85
IGC50 : 3.82
LC50FM : 3.964
LC50DM : 5.273
NR-AR : 0.412
NR-AR-LBD: 0.404
NR-AhR : 0.775
NR-Aromatase : 0.881
NR-ER : 0.129
NR-ER-LBD : 0.089
NR-PPAR-gamma : 0.904
SR-ARE : 0.245
SR-ATAD5 : 0.603
SR-HSE : 0.035
SR-MMP : 0.251
SR-p53 : 0.759
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 1.281
t1/2 : 0.35
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