Chemoinformaics analysis of FURANOEREMOPHIL-1-ONE
Molecular Weight | 232.323 | nRot | 0 |
Heavy Atom Molecular Weight | 212.163 | nRig | 16 |
Exact Molecular Weight | 232.146 | nRing | 3 |
Solubility: LogS | -3.523 | nHRing | 1 |
Solubility: LogP | 3.383 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 2 | No. of Arom Bond | 5 |
nHA | 2 | APOL | 39.9899 |
nHD | 0 | BPOL | 22.6681 |
QED | 0.687 |
Synth | 4.234 |
Natural Product Likeliness | 2.582 |
NR-PPAR-gamma | 0.113 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.041 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.655 |
MDCK | 0.0000266 |
BBB | 0.819 |
PPB | 0.945261 |
VDSS | 1.884 |
FU | 0.0626119 |
CYP1A2-inh | 0.281 |
CYP1A2-sub | 0.725 |
CYP2c19-inh | 0.264 |
CYP2c19-sub | 0.609 |
CYP2c9-inh | 0.328 |
CYP2c9-sub | 0.611 |
CYP2d6-inh | 0.027 |
CYP2d6-sub | 0.911 |
CYP3a4-inh | 0.173 |
CYP3a4-sub | 0.313 |
CL | 17.107 |
T12 | 0.637 |
hERG | 0.022 |
Ames | 0.012 |
ROA | 0.769 |
SkinSen | 0.103 |
Carcinogencity | 0.361 |
EI | 0.014 |
Respiratory | 0.845 |
NR-Aromatase | 0.151 |
Antiviral | Yes |
Prediction | 0.760374 |