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Plant Name |
Plant List having: 1-hydroxy-3,7,8-trimethoxyxanthone | 1 | Swertia nervosa |
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Details of : 1-hydroxy-3,7,8-trimethoxyxanthone
Canonical Smiles : COC1=C(C2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)OC)OC
Inchi Key : VYRIGRQQKUZPEX-UHFFFAOYSA-N
IUPAC : 8-hydroxy-1,2,6-trimethoxyxanthen-9-one
Pubchem ID : 5378284
Smiles : COc1cc(O)c2c(=O)c3c(OC)c(OC)ccc3oc2c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 302.08
Volume : 293.909
Density : 1.028
nHA : 6
nHD : 1
nRot : 3
nRing : 3
Max Ring : 14
nHet: 6
fChar : 0
nRig : 17
Flexibility : 0.176
Stereo Centers : 0
TPSA : 78.13
logS : -3.36
logP: 2.966
logD7.4 : 2.732
ABSORPTION
Caco-2 Permeability : -4.781
MDCK Permeability : 0.0000323338
Pgp-inhibitor : 0.823
Pgp-substrate : 0.003
HIA : 0.012
F20% : 0.003
F30% : 0.006
DISTRIBUTION
PPB : 0.837174
VD : 0.924
BBB Penetration : 0.036
Fu : 0.177008
METABOLISM
CYP 1A2 inhibitor : 0.948
CYP 1A2 substrate : 0.977
CYP 2C19 inhibitor : 0.712
CYP 2C19 substrate : 0.618
CYP 2C9 inhibitor : 0.648
CYP 2C9 substrate : 0.931
CYP 2D6 inhibitor : 0.629
CYP 2D6 substrate : 0.917
CYP 3A4 inhibitor : 0.493
CYP 3A4 substrate : 0.341
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MEDICINAL CHEMISTRY
QED : 0.749
SAscore : 2.299
Fsp : 0.188
MCE-18 : 18
NPscore : 1.169
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.023
H-HT : 0.144
DILI : 0.903
AMES Toxicity : 0.622
Rat Oral Acute Toxicity : 0.248
FDAMDD : 0.146
Skin Sensitization : 0.601
Carcinogencity : 0.042
Eye Corrosion : 0.072
Eye Irritation : 0.944
Respiratory Toxicity : 0.329
Bioconcentration Factor : 2.143
IGC50 : 4.051
LC50FM : 4.758
LC50DM : 6.122
NR-AR : 0.027
NR-AR-LBD: 0.019
NR-AhR : 0.958
NR-Aromatase : 0.798
NR-ER : 0.174
NR-ER-LBD : 0.646
NR-PPAR-gamma : 0.928
SR-ARE : 0.865
SR-ATAD5 : 0.782
SR-HSE : 0.166
SR-MMP : 0.825
SR-p53 : 0.944
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 3.8
t1/2 : 0.481
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