Chemoinformaics analysis of (1S,6R,13S)-16,17-dimethoxy-6-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyprop-1-en-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
Molecular Weight | 704.678 | nRot | 9 |
Heavy Atom Molecular Weight | 664.358 | nRig | 39 |
Exact Molecular Weight | 704.232 | nRing | 7 |
Solubility: LogS | -3.874 | nHRing | 5 |
Solubility: LogP | 0.264 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 90 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 50 | No. of Aromatic Carbocycles | 2 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 34 | 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 | 96.2837 |
nHD | 6 | BPOL | 56.6203 |
QED | 0.172 |
Synth | 5.399 |
Natural Product Likeliness | 1.905 |
NR-PPAR-gamma | 0.929 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.992 |
HIA | 0.913 |
CACO-2 | -6.239 |
MDCK | 0.0000504 |
BBB | 0.17 |
PPB | 0.72104 |
VDSS | 0.472 |
FU | 0.161831 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.069 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.695 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.137 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.221 |
CYP3a4-inh | 0.019 |
CYP3a4-sub | 0.328 |
CL | 1.072 |
T12 | 0.069 |
hERG | 0.012 |
Ames | 0.605 |
ROA | 0.931 |
SkinSen | 0.042 |
Carcinogencity | 0.746 |
EI | 0.005 |
Respiratory | 0.042 |
NR-Aromatase | 0.597 |
Antiviral | Yes |
Prediction | 0.856895 |