Chemoinformaics analysis of Avocadenofuran
Molecular Weight | 248.41 | nRot | 12 |
Heavy Atom Molecular Weight | 220.186 | nRig | 6 |
Exact Molecular Weight | 248.214 | nRing | 1 |
Solubility: LogS | -6.687 | nHRing | 1 |
Solubility: LogP | 7.172 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 1 | No. of Arom Bond | 5 |
nHA | 1 | APOL | 47.8622 |
nHD | 0 | BPOL | 29.8258 |
QED | 0.331 |
Synth | 2.091 |
Natural Product Likeliness | 0.211 |
NR-PPAR-gamma | 0.09 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.342 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.689 |
MDCK | 0.0000132 |
BBB | 0.199 |
PPB | 1.00076 |
VDSS | 2.856 |
FU | 0.00922544 |
CYP1A2-inh | 0.761 |
CYP1A2-sub | 0.207 |
CYP2c19-inh | 0.659 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.367 |
CYP2c9-sub | 0.926 |
CYP2d6-inh | 0.261 |
CYP2d6-sub | 0.444 |
CYP3a4-inh | 0.709 |
CYP3a4-sub | 0.143 |
CL | 5.609 |
T12 | 0.152 |
hERG | 0.152 |
Ames | 0.032 |
ROA | 0.103 |
SkinSen | 0.949 |
Carcinogencity | 0.206 |
EI | 0.992 |
Respiratory | 0.674 |
NR-Aromatase | 0.013 |
Antiviral | Yes |
Prediction | 0.744453 |