Chemoinformaics analysis of ROSMARIDIPHENOL
Molecular Weight | 316.441 | nRot | 1 |
Heavy Atom Molecular Weight | 288.217 | nRig | 18 |
Exact Molecular Weight | 316.204 | nRing | 3 |
Solubility: LogS | -4.441 | nHRing | 0 |
Solubility: LogP | 5.358 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 54.4762 |
nHD | 2 | BPOL | 28.9578 |
QED | 0.732 |
Synth | 3.577 |
Natural Product Likeliness | 2.058 |
NR-PPAR-gamma | 0.964 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.397 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.696 |
MDCK | 0.0000177 |
BBB | 0.174 |
PPB | 1.00167 |
VDSS | 3.479 |
FU | 0.0157524 |
CYP1A2-inh | 0.377 |
CYP1A2-sub | 0.931 |
CYP2c19-inh | 0.597 |
CYP2c19-sub | 0.687 |
CYP2c9-inh | 0.466 |
CYP2c9-sub | 0.922 |
CYP2d6-inh | 0.604 |
CYP2d6-sub | 0.861 |
CYP3a4-inh | 0.367 |
CYP3a4-sub | 0.458 |
CL | 3.078 |
T12 | 0.096 |
hERG | 0.01 |
Ames | 0.061 |
ROA | 0.437 |
SkinSen | 0.925 |
Carcinogencity | 0.067 |
EI | 0.759 |
Respiratory | 0.858 |
NR-Aromatase | 0.318 |
Antiviral | No |
Prediction | 0.769462 |