Chemoinformaics analysis of Jasmesoside
Molecular Weight | 574.62 | nRot | 10 |
Heavy Atom Molecular Weight | 532.284 | nRig | 20 |
Exact Molecular Weight | 574.263 | nRing | 3 |
Solubility: LogS | -1.461 | nHRing | 2 |
Solubility: LogP | 0.624 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 27 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 13 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 83.5213 |
nHD | 6 | BPOL | 52.5507 |
QED | 0.137 |
Synth | 5.414 |
Natural Product Likeliness | 2.492 |
NR-PPAR-gamma | 0.004 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.027 |
Pgp-sub | 0.999 |
HIA | 0.898 |
CACO-2 | -5.783 |
MDCK | 0.000216718 |
BBB | 0.248 |
PPB | 0.281853 |
VDSS | 0.325 |
FU | 0.384991 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.108 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.597 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.021 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.054 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.219 |
CL | 1.986 |
T12 | 0.914 |
hERG | 0.032 |
Ames | 0.704 |
ROA | 0.146 |
SkinSen | 0.194 |
Carcinogencity | 0.893 |
EI | 0.012 |
Respiratory | 0.943 |
NR-Aromatase | 0.017 |
Antiviral | Yes |
Prediction | 0.654683 |