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Chemoinformaics analysis of Plantainoside D


Physiochemical Properties
Molecular Weight 640.591 nRot 11
Heavy Atom Molecular Weight 604.303 nRig 26
Exact Molecular Weight 640.2 nRing 4
Solubility: LogS -1.829 nHRing 2
Solubility: LogP -0.25 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 81 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 45 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 2
No. of Carbon atom 29 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 16 No. of Arom Bond 12
nHA 16 APOL 85.2665
nHD 10 BPOL 45.6635
Medicinal Chemistry Properties
QED 0.072
Synth 4.72
Natural Product Likeliness 1.604
NR-PPAR-gamma 0.434
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0.99
HIA 0.996
CACO-2 -6.637
Distribution
MDCK 0.0000232
BBB 0.105
PPB 0.946748
VDSS 0.345
Metabolism
FU 0.0829227
CYP1A2-inh 0.062
CYP1A2-sub 0.014
CYP2c19-inh 0.07
CYP2c19-sub 0.049
CYP2c9-inh 0.071
CYP2c9-sub 0.231
CYP2d6-inh 0.032
CYP2d6-sub 0.163
CYP3a4-inh 0.041
CYP3a4-sub 0.01
Excretion
CL 1.019
T12 0.891
Toxicity
hERG 0.223
Ames 0.271
ROA 0.087
SkinSen 0.968
Carcinogencity 0.076
EI 0.177
Respiratory 0.011
NR-Aromatase 0.795
Antiviral Prediction
Antiviral Yes
Prediction 0.659358
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