Chemoinformaics analysis of Smiglaside D
Molecular Weight | 882.821 | nRot | 17 |
Heavy Atom Molecular Weight | 836.453 | nRig | 36 |
Exact Molecular Weight | 882.258 | nRing | 5 |
Solubility: LogS | -3.478 | nHRing | 2 |
Solubility: LogP | 2.734 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 109 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 63 | No. of Aromatic Carbocycles | 3 |
nHetero | 20 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 43 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 20 | No. of Arom Bond | 18 |
nHA | 20 | APOL | 118.522 |
nHD | 7 | BPOL | 65.2435 |
QED | 0.057 |
Synth | 5.264 |
Natural Product Likeliness | 1.301 |
NR-PPAR-gamma | 0.987 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.133 |
Pgp-sub | 0.99 |
HIA | 0.999 |
CACO-2 | -6.32 |
MDCK | 0.0000443 |
BBB | 0.12 |
PPB | 1.00096 |
VDSS | 0.391 |
FU | 0.03664 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.042 |
CYP2c19-inh | 0.167 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.491 |
CYP2c9-sub | 0.853 |
CYP2d6-inh | 0.069 |
CYP2d6-sub | 0.316 |
CYP3a4-inh | 0.725 |
CYP3a4-sub | 0.189 |
CL | 4.993 |
T12 | 0.873 |
hERG | 0.183 |
Ames | 0.396 |
ROA | 0.06 |
SkinSen | 0.88 |
Carcinogencity | 0.123 |
EI | 0.004 |
Respiratory | 0.017 |
NR-Aromatase | 0.782 |
Antiviral | Yes |
Prediction | 0.867264 |