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] PROPANOATE
Molecular Weight | 558.624 | nRot | 5 |
Heavy Atom Molecular Weight | 520.32 | nRig | 0 |
Exact Molecular Weight | 558.247 | nRing | 6 |
Solubility: LogS | -2.672 | nHRing | 3 |
Solubility: LogP | 3.702 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 78 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 30 | 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 | 83.4581 |
nHD | 1 | BPOL | 50.2739 |
QED | 0.564 |
Synth | 2.2 |
Natural Product Likeliness | 1.158 |
NR-PPAR-gamma | 0.079 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.207 |
HIA | 0.004 |
CACO-2 | -4.323 |
MDCK | 0.0000212 |
BBB | 0.919 |
PPB | 0.902135 |
VDSS | 1.11 |
FU | 0.115758 |
CYP1A2-inh | 0.879 |
CYP1A2-sub | 0.699 |
CYP2c19-inh | 0.406 |
CYP2c19-sub | 0.436 |
CYP2c9-inh | 0.272 |
CYP2c9-sub | 0.928 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.206 |
CYP3a4-inh | 0.037 |
CYP3a4-sub | 0.118 |
CL | 8.709 |
T12 | 0.465 |
hERG | 0.049 |
Ames | 0.01 |
ROA | 0.028 |
SkinSen | 0.576 |
Carcinogencity | 0.064 |
EI | 0.984 |
Respiratory | 0.183 |
NR-Aromatase | 0.009 |
Antiviral | Yes |
Prediction | 0.828697 |