Chemoinformaics analysis of [(1s,2r,3r,8r,11r,12r,15s,16r)-2,7,7,11,12-pentamethyl-15-[(2s)-2-methyl-5-oxooxolan-2-yl]-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-3-yl] acetate
Molecular Weight | 488.665 | nRot | 2 |
Heavy Atom Molecular Weight | 444.313 | nRig | 29 |
Exact Molecular Weight | 488.314 | nRing | 5 |
Solubility: LogS | -4.693 | nHRing | 2 |
Solubility: LogP | 4.439 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 29 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 82.5809 |
nHD | 0 | BPOL | 51.9531 |
QED | 0.372 |
Synth | 4.946 |
Natural Product Likeliness | 2.768 |
NR-PPAR-gamma | 0.629 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0 |
HIA | 0.01 |
CACO-2 | -4.854 |
MDCK | 0.0000238 |
BBB | 0.713 |
PPB | 0.958314 |
VDSS | 0.665 |
FU | 0.0646329 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.145 |
CYP2c19-inh | 0.045 |
CYP2c19-sub | 0.863 |
CYP2c9-inh | 0.149 |
CYP2c9-sub | 0.066 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.153 |
CYP3a4-inh | 0.266 |
CYP3a4-sub | 0.577 |
CL | 9.466 |
T12 | 0.144 |
hERG | 0.014 |
Ames | 0.015 |
ROA | 0.086 |
SkinSen | 0.154 |
Carcinogencity | 0.036 |
EI | 0.015 |
Respiratory | 0.191 |
NR-Aromatase | 0.203 |
Antiviral | Yes |
Prediction | 0.618581 |