Chemoinformaics analysis of Esculentoside M
Molecular Weight | 1003.1 | nRot | 10 |
Heavy Atom Molecular Weight | 928.506 | nRig | 47 |
Exact Molecular Weight | 1002.47 | nRing | 8 |
Solubility: LogS | -0.651 | nHRing | 3 |
Solubility: LogP | -1.241 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 144 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 70 | No. of Aromatic Carbocycles | 0 |
nHetero | 22 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 74 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 48 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 22 | No. of Arom Bond | 0 |
nHA | 22 | APOL | 147.147 |
nHD | 12 | BPOL | 88.9933 |
QED | 0.06 |
Synth | 6.714 |
Natural Product Likeliness | 1.947 |
NR-PPAR-gamma | 0.824 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.676 |
Pgp-sub | 0.315 |
HIA | 0.999 |
CACO-2 | -6.237 |
MDCK | 0.000357865 |
BBB | 0.222 |
PPB | 0.42711 |
VDSS | 0.193 |
FU | 0.279969 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.678 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.578 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.037 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.042 |
CYP3a4-inh | 0.056 |
CYP3a4-sub | 0.018 |
CL | 0.665 |
T12 | 0.053 |
hERG | 0.003 |
Ames | 0.132 |
ROA | 0.699 |
SkinSen | 0 |
Carcinogencity | 0.012 |
EI | 0.001 |
Respiratory | 0.016 |
NR-Aromatase | 0.697 |
Antiviral | Yes |
Prediction | 0.778207 |