Chemoinformaics analysis of [(1R,4R,6R,7R,10S,11R,14S,16S,18R,19S)-2,10,14,16-TETRAHYDROXY-6-METHYL-7-(6-OXOPYRAN-3-YL)-3-OXAPENTACYCLO[9.7.1.01,14.04,19.06,10]NONADECAN-18-YL] ACETATE
Molecular Weight | 490.549 | nRot | 2 |
Heavy Atom Molecular Weight | 456.277 | nRig | 24 |
Exact Molecular Weight | 490.22 | nRing | 6 |
Solubility: LogS | -4.102 | nHRing | 2 |
Solubility: LogP | 2.391 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 26 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 9 | No. of Arom Bond | 6 |
nHA | 9 | APOL | 73.309 |
nHD | 4 | BPOL | 41.053 |
QED | 0.756 |
Synth | 6.226 |
Natural Product Likeliness | 2.482 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.204 |
Pgp-sub | 0.021 |
HIA | 0.027 |
CACO-2 | -5.272 |
MDCK | 0.0000272 |
BBB | 0.99 |
PPB | 0.671915 |
VDSS | 0.912 |
FU | 0.237211 |
CYP1A2-inh | 0.047 |
CYP1A2-sub | 0.929 |
CYP2c19-inh | 0.095 |
CYP2c19-sub | 0.816 |
CYP2c9-inh | 0.138 |
CYP2c9-sub | 0.058 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.132 |
CYP3a4-inh | 0.316 |
CYP3a4-sub | 0.43 |
CL | 6.921 |
T12 | 0.118 |
hERG | 0.035 |
Ames | 0.28 |
ROA | 0.919 |
SkinSen | 0.059 |
Carcinogencity | 0.474 |
EI | 0.012 |
Respiratory | 0.91 |
NR-Aromatase | 0.923 |
Antiviral | Yes |
Prediction | 0.836359 |