Chemoinformaics analysis of Rhodomyrtone
Molecular Weight | 442.552 | nRot | 5 |
Heavy Atom Molecular Weight | 408.28 | nRig | 19 |
Exact Molecular Weight | 442.236 | nRing | 3 |
Solubility: LogS | -5.035 | nHRing | 1 |
Solubility: LogP | 6.233 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 70.903 |
nHD | 2 | BPOL | 38.449 |
QED | 0.474 |
Synth | 3.981 |
Natural Product Likeliness | 1.777 |
NR-PPAR-gamma | 0.879 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.835 |
Pgp-sub | 0.014 |
HIA | 0.356 |
CACO-2 | -5.124 |
MDCK | 0.0000211 |
BBB | 0.113 |
PPB | 0.971513 |
VDSS | 0.906 |
FU | 0.0211056 |
CYP1A2-inh | 0.111 |
CYP1A2-sub | 0.305 |
CYP2c19-inh | 0.913 |
CYP2c19-sub | 0.839 |
CYP2c9-inh | 0.93 |
CYP2c9-sub | 0.981 |
CYP2d6-inh | 0.54 |
CYP2d6-sub | 0.104 |
CYP3a4-inh | 0.629 |
CYP3a4-sub | 0.866 |
CL | 2.286 |
T12 | 0.133 |
hERG | 0 |
Ames | 0.06 |
ROA | 0.73 |
SkinSen | 0.682 |
Carcinogencity | 0.284 |
EI | 0.74 |
Respiratory | 0.728 |
NR-Aromatase | 0.599 |
Antiviral | Yes |
Prediction | 0.816736 |