Chemoinformaics analysis of ROSIN
Molecular Weight | 296.319 | nRot | 5 |
Heavy Atom Molecular Weight | 276.159 | nRig | 13 |
Exact Molecular Weight | 296.126 | nRing | 2 |
Solubility: LogS | -0.695 | nHRing | 1 |
Solubility: LogP | -0.245 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 43.1979 |
nHD | 4 | BPOL | 23.5361 |
QED | 0.585 |
Synth | 3.484 |
Natural Product Likeliness | 1.824 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.011 |
HIA | 0.865 |
CACO-2 | -5.219 |
MDCK | 0.000249371 |
BBB | 0.623 |
PPB | 0.7587 |
VDSS | 0.811 |
FU | 0.393 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.059 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.375 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.24 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.222 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.057 |
CL | 1.494 |
T12 | 0.548 |
hERG | 0.062 |
Ames | 0.15 |
ROA | 0.13 |
SkinSen | 0.487 |
Carcinogencity | 0.062 |
EI | 0.021 |
Respiratory | 0.081 |
NR-Aromatase | 0.02 |
Antiviral | Yes |
Prediction | 0.801724 |