Chemoinformaics analysis of Alismoxide
Molecular Weight | 238.371 | nRot | 1 |
Heavy Atom Molecular Weight | 212.163 | nRig | 22 |
Exact Molecular Weight | 238.193 | nRing | 2 |
Solubility: LogS | -3.577 | nHRing | 0 |
Solubility: LogP | 4.073 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | 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 | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 43.9906 |
nHD | 2 | BPOL | 26.0834 |
QED | 0.698 |
Synth | 4.112 |
Natural Product Likeliness | 2.302 |
NR-PPAR-gamma | 0.931 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.069 |
Pgp-sub | 0.046 |
HIA | 0.006 |
CACO-2 | -5.022 |
MDCK | 0.00000933 |
BBB | 0.013 |
PPB | 0.967056 |
VDSS | 0.687 |
FU | 0.0519985 |
CYP1A2-inh | 0.562 |
CYP1A2-sub | 0.395 |
CYP2c19-inh | 0.716 |
CYP2c19-sub | 0.24 |
CYP2c9-inh | 0.667 |
CYP2c9-sub | 0.874 |
CYP2d6-inh | 0.882 |
CYP2d6-sub | 0.364 |
CYP3a4-inh | 0.626 |
CYP3a4-sub | 0.231 |
CL | 6.025 |
T12 | 0.106 |
hERG | 0.009 |
Ames | 0.785 |
ROA | 0.434 |
SkinSen | 0.872 |
Carcinogencity | 0.918 |
EI | 0.527 |
Respiratory | 0.218 |
NR-Aromatase | 0.827 |
Antiviral | Yes |
Prediction | 0.898916 |