Chemoinformaics analysis of [(1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15s,19r,20r,21s)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate
Molecular Weight | 674.74 | nRot | 6 |
Heavy Atom Molecular Weight | 628.372 | nRig | 35 |
Exact Molecular Weight | 674.294 | nRing | 7 |
Solubility: LogS | -4.486 | nHRing | 3 |
Solubility: LogP | 2.346 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 94 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 35 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 13 | No. of Arom Bond | 5 |
nHA | 13 | APOL | 99.5485 |
nHD | 3 | BPOL | 60.0355 |
QED | 0.226 |
Synth | 7.291 |
Natural Product Likeliness | 3.251 |
NR-PPAR-gamma | 0.033 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.975 |
Pgp-sub | 0.999 |
HIA | 0.178 |
CACO-2 | -5.414 |
MDCK | 0.000112789 |
BBB | 0.059 |
PPB | 0.704987 |
VDSS | 1.441 |
FU | 0.274661 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.079 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.124 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.014 |
CYP2d6-inh | 0.043 |
CYP2d6-sub | 0.08 |
CYP3a4-inh | 0.583 |
CYP3a4-sub | 0.352 |
CL | 2.474 |
T12 | 0.361 |
hERG | 0.325 |
Ames | 0.064 |
ROA | 0.631 |
SkinSen | 0.155 |
Carcinogencity | 0.035 |
EI | 0.01 |
Respiratory | 0.984 |
NR-Aromatase | 0.578 |
Antiviral | Yes |
Prediction | 0.92328 |