Chemoinformaics analysis of Myrtucommulone C
Molecular Weight | 650.809 | nRot | 6 |
Heavy Atom Molecular Weight | 600.409 | nRig | 28 |
Exact Molecular Weight | 650.345 | nRing | 4 |
Solubility: LogS | -4.166 | nHRing | 1 |
Solubility: LogP | 6.329 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 97 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 38 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 9 | No. of Arom Bond | 6 |
nHA | 9 | APOL | 104.018 |
nHD | 3 | BPOL | 56.2364 |
QED | 0.254 |
Synth | 5.002 |
Natural Product Likeliness | 1.375 |
NR-PPAR-gamma | 0.249 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.177 |
Pgp-sub | 0.638 |
HIA | 0.99 |
CACO-2 | -5.852 |
MDCK | 0.0000143 |
BBB | 0.42 |
PPB | 0.959215 |
VDSS | 1.22 |
FU | 0.0220526 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.704 |
CYP2c19-inh | 0.427 |
CYP2c19-sub | 0.961 |
CYP2c9-inh | 0.356 |
CYP2c9-sub | 0.956 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.058 |
CYP3a4-inh | 0.528 |
CYP3a4-sub | 0.958 |
CL | 1.576 |
T12 | 0.032 |
hERG | 0 |
Ames | 0.05 |
ROA | 0.378 |
SkinSen | 0.13 |
Carcinogencity | 0.309 |
EI | 0.677 |
Respiratory | 0.697 |
NR-Aromatase | 0.797 |
Antiviral | Yes |
Prediction | 0.82378 |