Chemoinformaics analysis of Alisolide F
Molecular Weight | 356.55 | nRot | 0 |
Heavy Atom Molecular Weight | 320.262 | nRig | 26 |
Exact Molecular Weight | 356.272 | nRing | 5 |
Solubility: LogS | -6.926 | nHRing | 1 |
Solubility: LogP | 6.205 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 24 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 65.6885 |
nHD | 0 | BPOL | 38.7195 |
QED | 0.398 |
Synth | 5.161 |
Natural Product Likeliness | 2.793 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.592 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.86 |
MDCK | 0.0000186 |
BBB | 0.792 |
PPB | 0.976455 |
VDSS | 1.452 |
FU | 0.0212048 |
CYP1A2-inh | 0.071 |
CYP1A2-sub | 0.397 |
CYP2c19-inh | 0.168 |
CYP2c19-sub | 0.924 |
CYP2c9-inh | 0.3 |
CYP2c9-sub | 0.631 |
CYP2d6-inh | 0.027 |
CYP2d6-sub | 0.692 |
CYP3a4-inh | 0.497 |
CYP3a4-sub | 0.505 |
CL | 18.071 |
T12 | 0.018 |
hERG | 0.017 |
Ames | 0.018 |
ROA | 0.341 |
SkinSen | 0.066 |
Carcinogencity | 0.108 |
EI | 0.016 |
Respiratory | 0.91 |
NR-Aromatase | 0.393 |
Antiviral | Yes |
Prediction | 0.528114 |