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Plant Name |
Plant List having: 1,3,7,8-tetrahydroxy xanthone | 1 | Swertia chirayita |
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Details of : 1,3,7,8-tetrahydroxy xanthone
Canonical Smiles : CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C=C3)O)O)O)C
Inchi Key : DTXBIAQDGWAVCO-UHFFFAOYSA-N
IUPAC :
Pubchem ID : 32QMtWoT0no
Smiles : CC(C)=CCc1c(O)cc2oc3ccc(O)c(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 : -3.14
logP: 4.223
logD7.4 : 2.11
ABSORPTION
Caco-2 Permeability : -4.994
MDCK Permeability : 0.00000957637
Pgp-inhibitor : 0.021
Pgp-substrate : 0.188
HIA : 0.058
F20% : 0.671
F30% : 0.99
DISTRIBUTION
PPB : 0.920946
VD : 0.639
BBB Penetration : 0.005
Fu : 0.125732
METABOLISM
CYP 1A2 inhibitor : 0.884
CYP 1A2 substrate : 0.25
CYP 2C19 inhibitor : 0.214
CYP 2C19 substrate : 0.055
CYP 2C9 inhibitor : 0.739
CYP 2C9 substrate : 0.733
CYP 2D6 inhibitor : 0.614
CYP 2D6 substrate : 0.214
CYP 3A4 inhibitor : 0.101
CYP 3A4 substrate : 0.052
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MEDICINAL CHEMISTRY
QED : 0.326
SAscore : 2.895
Fsp : 0.167
MCE-18 : 20
NPscore : 1.944
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.004
H-HT : 0.362
DILI : 0.951
AMES Toxicity : 0.617
Rat Oral Acute Toxicity : 0.131
FDAMDD : 0.182
Skin Sensitization : 0.938
Carcinogencity : 0.182
Eye Corrosion : 0.004
Eye Irritation : 0.913
Respiratory Toxicity : 0.118
Bioconcentration Factor : 1.224
IGC50 : 4.171
LC50FM : 5.128
LC50DM : 6.147
NR-AR : 0.008
NR-AR-LBD: 0.154
NR-AhR : 0.937
NR-Aromatase : 0.583
NR-ER : 0.837
NR-ER-LBD : 0.813
NR-PPAR-gamma : 0.972
SR-ARE : 0.88
SR-ATAD5 : 0.305
SR-HSE : 0.834
SR-MMP : 0.946
SR-p53 : 0.971
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 7
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 5.972
t1/2 : 0.826
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