Chemoinformaics analysis of MYRICANONE
Molecular Weight | 356.418 | nRot | 2 |
Heavy Atom Molecular Weight | 332.226 | nRig | 22 |
Exact Molecular Weight | 356.162 | nRing | 3 |
Solubility: LogS | -4.283 | nHRing | 0 |
Solubility: LogP | 3.359 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 55.083 |
nHD | 2 | BPOL | 28.417 |
QED | 0.85 |
Synth | 4.234 |
Natural Product Likeliness | 1.586 |
NR-PPAR-gamma | 0.973 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.113 |
Pgp-sub | 0.127 |
HIA | 0.004 |
CACO-2 | -4.86 |
MDCK | 0.0000175 |
BBB | 0.024 |
PPB | 0.974575 |
VDSS | 0.472 |
FU | 0.0125122 |
CYP1A2-inh | 0.898 |
CYP1A2-sub | 0.947 |
CYP2c19-inh | 0.806 |
CYP2c19-sub | 0.176 |
CYP2c9-inh | 0.685 |
CYP2c9-sub | 0.898 |
CYP2d6-inh | 0.669 |
CYP2d6-sub | 0.918 |
CYP3a4-inh | 0.489 |
CYP3a4-sub | 0.234 |
CL | 9.182 |
T12 | 0.782 |
hERG | 0.149 |
Ames | 0.27 |
ROA | 0.126 |
SkinSen | 0.783 |
Carcinogencity | 0.034 |
EI | 0.212 |
Respiratory | 0.131 |
NR-Aromatase | 0.633 |
Antiviral | Yes |
Prediction | 0.624146 |