Chemoinformaics analysis of [(1R,2R,4S,5R,9R,10R,13R,14S,15S,17R)-9-(FURAN-3-YL)-15-[(1R)-1-HYDROXY-2-METHOXY-2-OXOETHYL]-10,14,16,16-TETRAMETHYL-7,18-DIOXO-3,8-DIOXAPENTACYCLO[12.3.1.02,4.04,13.05,10]OCTADECAN-17-YL] (E)-2-METHYLBUT-2-ENOATE
Molecular Weight | 584.662 | nRot | 5 |
Heavy Atom Molecular Weight | 544.342 | nRig | 1 |
Exact Molecular Weight | 584.262 | nRing | 6 |
Solubility: LogS | -2.794 | nHRing | 3 |
Solubility: LogP | 3.091 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 32 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 10 | No. of Arom Bond | 5 |
nHA | 10 | APOL | 88.1317 |
nHD | 1 | BPOL | 52.2803 |
QED | 0.416 |
Synth | 2.824 |
Natural Product Likeliness | -0.197 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.476 |
MDCK | 0.0000328 |
BBB | 0.97 |
PPB | 0.802193 |
VDSS | 1.32 |
FU | 0.0882367 |
CYP1A2-inh | 0.897 |
CYP1A2-sub | 0.68 |
CYP2c19-inh | 0.471 |
CYP2c19-sub | 0.862 |
CYP2c9-inh | 0.154 |
CYP2c9-sub | 0.851 |
CYP2d6-inh | 0.086 |
CYP2d6-sub | 0.743 |
CYP3a4-inh | 0.274 |
CYP3a4-sub | 0.299 |
CL | 12.028 |
T12 | 0.713 |
hERG | 0.008 |
Ames | 0.03 |
ROA | 0.028 |
SkinSen | 0.919 |
Carcinogencity | 0.662 |
EI | 0.995 |
Respiratory | 0.179 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.794856 |