Chemoinformaics analysis of (13-BENZYL-6-HYDROXY-4,17-DIMETHYL-5-OXO-15-PROP-1-EN-2-YL-12,14,18-TRIOXAPENTACYCLO[11.4.1.01,10.02,6.011,15]OCTADECA-3,8-DIEN-8-YL)METHYL 2-(4-HYDROXYPHENYL)ACETATE
Molecular Weight | 598.692 | nRot | 7 |
Heavy Atom Molecular Weight | 560.388 | nRig | 37 |
Exact Molecular Weight | 598.257 | nRing | 7 |
Solubility: LogS | -4.951 | nHRing | 2 |
Solubility: LogP | 4.454 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 3 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 36 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 8 | No. of Arom Bond | 12 |
nHA | 8 | APOL | 91.8741 |
nHD | 2 | BPOL | 46.8019 |
QED | 0.348 |
Synth | 5.97 |
Natural Product Likeliness | 2.482 |
NR-PPAR-gamma | 0.359 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.979 |
Pgp-sub | 0.001 |
HIA | 0.029 |
CACO-2 | -4.855 |
MDCK | 0.0000319 |
BBB | 0.531 |
PPB | 0.943288 |
VDSS | 1.424 |
FU | 0.0230327 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.838 |
CYP2c19-inh | 0.864 |
CYP2c19-sub | 0.749 |
CYP2c9-inh | 0.912 |
CYP2c9-sub | 0.245 |
CYP2d6-inh | 0.056 |
CYP2d6-sub | 0.218 |
CYP3a4-inh | 0.921 |
CYP3a4-sub | 0.91 |
CL | 19.685 |
T12 | 0.096 |
hERG | 0.15 |
Ames | 0.866 |
ROA | 0.96 |
SkinSen | 0.111 |
Carcinogencity | 0.88 |
EI | 0.006 |
Respiratory | 0.959 |
NR-Aromatase | 0.925 |
Antiviral | Yes |
Prediction | 0.870319 |