Chemoinformaics analysis of ROSMANOL
Molecular Weight | 346.423 | nRot | 1 |
Heavy Atom Molecular Weight | 320.215 | nRig | 20 |
Exact Molecular Weight | 346.178 | nRing | 4 |
Solubility: LogS | -3.962 | nHRing | 1 |
Solubility: LogP | 3.702 | No. of Aliphatic Rings | 3 |
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 | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 54.7466 |
nHD | 3 | BPOL | 28.6874 |
QED | 0.537 |
Synth | 5.048 |
Natural Product Likeliness | 2.719 |
NR-PPAR-gamma | 0.956 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.013 |
HIA | 0.018 |
CACO-2 | -4.727 |
MDCK | 0.0000235 |
BBB | 0.739 |
PPB | 0.970007 |
VDSS | 1.437 |
FU | 0.0247868 |
CYP1A2-inh | 0.042 |
CYP1A2-sub | 0.792 |
CYP2c19-inh | 0.121 |
CYP2c19-sub | 0.862 |
CYP2c9-inh | 0.328 |
CYP2c9-sub | 0.852 |
CYP2d6-inh | 0.142 |
CYP2d6-sub | 0.295 |
CYP3a4-inh | 0.201 |
CYP3a4-sub | 0.523 |
CL | 5.502 |
T12 | 0.156 |
hERG | 0.006 |
Ames | 0.073 |
ROA | 0.484 |
SkinSen | 0.544 |
Carcinogencity | 0.06 |
EI | 0.239 |
Respiratory | 0.406 |
NR-Aromatase | 0.924 |
Antiviral | No |
Prediction | 0.692093 |