Chemoinformaics analysis of [(4S,5E,9E)-6,10-dimethyl-3-methylidene-2-oxo-2,3,3a,4,7,8,11,11a-octahydrocyclodeca[b]furan-4-yl] acetate
Molecular Weight | 290.359 | nRot | 1 |
Heavy Atom Molecular Weight | 268.183 | nRig | 17 |
Exact Molecular Weight | 290.152 | nRing | 2 |
Solubility: LogS | -3.233 | nHRing | 1 |
Solubility: LogP | 2.322 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 46.2674 |
nHD | 0 | BPOL | 27.2786 |
QED | 0.423 |
Synth | 4.52 |
Natural Product Likeliness | 3.306 |
NR-PPAR-gamma | 0.789 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0 |
HIA | 0.959 |
CACO-2 | -4.686 |
MDCK | 0.0000361 |
BBB | 0.643 |
PPB | 0.894933 |
VDSS | 0.581 |
FU | 0.140069 |
CYP1A2-inh | 0.115 |
CYP1A2-sub | 0.067 |
CYP2c19-inh | 0.292 |
CYP2c19-sub | 0.115 |
CYP2c9-inh | 0.286 |
CYP2c9-sub | 0.119 |
CYP2d6-inh | 0.123 |
CYP2d6-sub | 0.163 |
CYP3a4-inh | 0.386 |
CYP3a4-sub | 0.196 |
CL | 6.866 |
T12 | 0.463 |
hERG | 0.003 |
Ames | 0.097 |
ROA | 0.764 |
SkinSen | 0.681 |
Carcinogencity | 0.064 |
EI | 0.118 |
Respiratory | 0.96 |
NR-Aromatase | 0.087 |
Antiviral | Yes |
Prediction | 0.734118 |