Chemoinformaics analysis of (6S,7Ar)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(4R)-4-Hydroxy-2,6,6-Trimethylcyclohexen-1-Yl]-6,11,15-Trimethylheptadeca-2,4,6,8,10,12,14,16-Octaen-2-Yl]-4,4,7a-Trimethyl-2,5,6,7-Tetrahydro-1-Benzofuran-6-Ol
Molecular Weight | 584.885 | nRot | 9 |
Heavy Atom Molecular Weight | 528.437 | nRig | 24 |
Exact Molecular Weight | 584.423 | nRing | 3 |
Solubility: LogS | -6.334 | nHRing | 1 |
Solubility: LogP | 8.169 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 99 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 40 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 106.546 |
nHD | 2 | BPOL | 57.9156 |
QED | 0.209 |
Synth | 5.265 |
Natural Product Likeliness | 2.194 |
NR-PPAR-gamma | 0.033 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.96 |
HIA | 0.084 |
CACO-2 | -5.35 |
MDCK | 0.0000223 |
BBB | 0.047 |
PPB | 0.984437 |
VDSS | 4.094 |
FU | 0.033334 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.811 |
CYP2c19-inh | 0.115 |
CYP2c19-sub | 0.977 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.38 |
CYP2d6-inh | 0.335 |
CYP2d6-sub | 0.956 |
CYP3a4-inh | 0.028 |
CYP3a4-sub | 0.928 |
CL | 0.541 |
T12 | 0.065 |
hERG | 0.353 |
Ames | 0.408 |
ROA | 0.204 |
SkinSen | 0.962 |
Carcinogencity | 0.038 |
EI | 0.06 |
Respiratory | 0.774 |
NR-Aromatase | 0.954 |
Antiviral | Yes |
Prediction | 0.724649 |