Chemoinformaics analysis of 1b,4a-epoxy; 2H-Cyclopenta(3,4) Cyclopropa (8,9) Cycloundec (1,2) Oxiren-5- (1aH)- One,2,7,9,10-tetrakis (acetyloxy) decahydro-3,6,8,8,10a-pentamethyl
Molecular Weight | 550.601 | nRot | 4 |
Heavy Atom Molecular Weight | 512.297 | nRig | 26 |
Exact Molecular Weight | 550.241 | nRing | 5 |
Solubility: LogS | -4.275 | nHRing | 2 |
Solubility: LogP | 2.84 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 28 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 80.9201 |
nHD | 0 | BPOL | 52.8779 |
QED | 0.287 |
Synth | 5.97 |
Natural Product Likeliness | 2.133 |
NR-PPAR-gamma | 0.023 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.012 |
HIA | 0.881 |
CACO-2 | -5.277 |
MDCK | 0.000111998 |
BBB | 0.579 |
PPB | 0.527947 |
VDSS | 1.069 |
FU | 0.386981 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.044 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.566 |
CYP2c9-inh | 0.056 |
CYP2c9-sub | 0.018 |
CYP2d6-inh | 0.543 |
CYP2d6-sub | 0.096 |
CYP3a4-inh | 0.44 |
CYP3a4-sub | 0.707 |
CL | 4.303 |
T12 | 0.077 |
hERG | 0.008 |
Ames | 0.054 |
ROA | 0.998 |
SkinSen | 0.031 |
Carcinogencity | 0.098 |
EI | 0.014 |
Respiratory | 0.921 |
NR-Aromatase | 0.064 |
Antiviral | Yes |
Prediction | 0.738805 |