Chemoinformaics analysis of Oblongifoliol
Molecular Weight | 304.474 | nRot | 2 |
Heavy Atom Molecular Weight | 272.218 | nRig | 17 |
Exact Molecular Weight | 304.24 | nRing | 3 |
Solubility: LogS | -3.177 | nHRing | 0 |
Solubility: LogP | 3.976 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 56.3414 |
nHD | 2 | BPOL | 32.1026 |
QED | 0.755 |
Synth | 4.652 |
Natural Product Likeliness | 3.696 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.024 |
Pgp-sub | 0.014 |
HIA | 0.004 |
CACO-2 | -4.533 |
MDCK | 0.0000131 |
BBB | 0.415 |
PPB | 0.733381 |
VDSS | 1.223 |
FU | 0.233082 |
CYP1A2-inh | 0.031 |
CYP1A2-sub | 0.155 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.808 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.056 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.108 |
CYP3a4-inh | 0.945 |
CYP3a4-sub | 0.278 |
CL | 8.447 |
T12 | 0.166 |
hERG | 0.034 |
Ames | 0.013 |
ROA | 0.953 |
SkinSen | 0.541 |
Carcinogencity | 0.728 |
EI | 0.433 |
Respiratory | 0.974 |
NR-Aromatase | 0.283 |
Antiviral | No |
Prediction | 0.528783 |