Chemoinformaics analysis of Myristicanol A
Molecular Weight | 434.485 | nRot | 11 |
Heavy Atom Molecular Weight | 404.245 | nRig | 13 |
Exact Molecular Weight | 434.194 | nRing | 2 |
Solubility: LogS | -3.2 | nHRing | 0 |
Solubility: LogP | 2.024 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 8 | No. of Arom Bond | 12 |
nHA | 8 | APOL | 64.8298 |
nHD | 2 | BPOL | 40.5122 |
QED | 0.557 |
Synth | 3.291 |
Natural Product Likeliness | 1.044 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.925 |
Pgp-sub | 0.016 |
HIA | 0.01 |
CACO-2 | -4.749 |
MDCK | 0.0000307 |
BBB | 0.556 |
PPB | 0.797947 |
VDSS | 0.727 |
FU | 0.245087 |
CYP1A2-inh | 0.044 |
CYP1A2-sub | 0.96 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.919 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.355 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.543 |
CYP3a4-inh | 0.219 |
CYP3a4-sub | 0.914 |
CL | 8.694 |
T12 | 0.8 |
hERG | 0.06 |
Ames | 0.032 |
ROA | 0.099 |
SkinSen | 0.317 |
Carcinogencity | 0.029 |
EI | 0.014 |
Respiratory | 0.009 |
NR-Aromatase | 0.515 |
Antiviral | Yes |
Prediction | 0.64102 |