Chemoinformaics analysis of Cascaroside D
Molecular Weight | 564.54 | nRot | 5 |
Heavy Atom Molecular Weight | 532.284 | nRig | 28 |
Exact Molecular Weight | 564.184 | nRing | 5 |
Solubility: LogS | -2.601 | nHRing | 2 |
Solubility: LogP | 0.51 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 13 | No. of Arom Bond | 12 |
nHA | 13 | APOL | 76.8534 |
nHD | 9 | BPOL | 38.1786 |
QED | 0.158 |
Synth | 4.737 |
Natural Product Likeliness | 1.64 |
NR-PPAR-gamma | 0.269 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.027 |
Pgp-sub | 0.989 |
HIA | 0.989 |
CACO-2 | -6.421 |
MDCK | 0.0000109 |
BBB | 0.127 |
PPB | 0.831778 |
VDSS | 0.458 |
FU | 0.149442 |
CYP1A2-inh | 0.115 |
CYP1A2-sub | 0.023 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.144 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.135 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.143 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.004 |
CL | 1.049 |
T12 | 0.724 |
hERG | 0.258 |
Ames | 0.584 |
ROA | 0.015 |
SkinSen | 0.869 |
Carcinogencity | 0.06 |
EI | 0.054 |
Respiratory | 0.025 |
NR-Aromatase | 0.09 |
Antiviral | Yes |
Prediction | 0.949977 |