Chemoinformaics analysis of Plantainoside D
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 |
QED | 0.072 |
Synth | 4.72 |
Natural Product Likeliness | 1.604 |
NR-PPAR-gamma | 0.434 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.99 |
HIA | 0.996 |
CACO-2 | -6.637 |
MDCK | 0.0000232 |
BBB | 0.105 |
PPB | 0.946748 |
VDSS | 0.345 |
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 |
CL | 1.019 |
T12 | 0.891 |
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 | Yes |
Prediction | 0.659358 |