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Plant Name |
Plant List having: 3,4,5-tri-methoxyphenyl1-O-[β-D-apiofuranosyl-(1 !6)]-β-Dglucopyranoside | 1 | Smilax glabra |
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Details of : 3,4,5-tri-methoxyphenyl1-O-[β-D-apiofuranosyl-(1 !6)]-β-Dglucopyranoside
Canonical Smiles : COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC
Inchi Key : CKGKQISENBKOCA-FHXQZXMCSA-N
IUPAC :
Pubchem ID : CHEBI:68963
Smiles : COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 478.17
Volume : 435.17
Density : 1.099
nHA : 13
nHD : 6
nRot : 9
nRing : 3
Max Ring : 6
nHet: 13
fChar : 0
nRig : 17
Flexibility : 0.529
Stereo Centers : 8
TPSA : 185.99
logS : -1.851
logP: -0.456
logD7.4 : -0.622
ABSORPTION
Caco-2 Permeability : -6.418
MDCK Permeability : 0.0000585597
Pgp-inhibitor : 0.001
Pgp-substrate : 0.993
HIA : 0.763
F20% : 0.014
F30% : 0.914
DISTRIBUTION
PPB : 0.329014
VD : 0.351
BBB Penetration : 0.226
Fu : 0.308353
METABOLISM
CYP 1A2 inhibitor : 0.011
CYP 1A2 substrate : 0.923
CYP 2C19 inhibitor : 0.007
CYP 2C19 substrate : 0.779
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.082
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.22
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.035
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MEDICINAL CHEMISTRY
QED : 0.216
SAscore : 4.351
Fsp : 0.7
MCE-18 : 81.176
NPscore : 2.063
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.327
H-HT : 0.287
DILI : 0.048
AMES Toxicity : 0.195
Rat Oral Acute Toxicity : 0.024
FDAMDD : 0.01
Skin Sensitization : 0.704
Carcinogencity : 0.05
Eye Corrosion : 0.003
Eye Irritation : 0.017
Respiratory Toxicity : 0.063
Bioconcentration Factor : 0.69
IGC50 : 2.093
LC50FM : 2.674
LC50DM : 6.019
NR-AR : 0.715
NR-AR-LBD: 0.333
NR-AhR : 0.024
NR-Aromatase : 0.704
NR-ER : 0.225
NR-ER-LBD : 0.038
NR-PPAR-gamma : 0.005
SR-ARE : 0.087
SR-ATAD5 : 0.741
SR-HSE : 0.007
SR-MMP : 0.059
SR-p53 : 0.829
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.713
t1/2 : 0.746
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