Chemoinformaics analysis of Rosmaquinone
Molecular Weight | 344.407 | nRot | 1 |
Heavy Atom Molecular Weight | 320.215 | nRig | 21 |
Exact Molecular Weight | 344.162 | nRing | 4 |
Solubility: LogS | -3.908 | nHRing | 1 |
Solubility: LogP | 3.738 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | 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 | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 53.413 |
nHD | 1 | BPOL | 28.417 |
QED | 0.602 |
Synth | 4.862 |
Natural Product Likeliness | 2.552 |
NR-PPAR-gamma | 0.965 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.189 |
Pgp-sub | 0.001 |
HIA | 0.014 |
CACO-2 | -4.723 |
MDCK | 0.000022 |
BBB | 0.289 |
PPB | 0.992579 |
VDSS | 0.436 |
FU | 0.0160822 |
CYP1A2-inh | 0.092 |
CYP1A2-sub | 0.764 |
CYP2c19-inh | 0.474 |
CYP2c19-sub | 0.727 |
CYP2c9-inh | 0.772 |
CYP2c9-sub | 0.865 |
CYP2d6-inh | 0.12 |
CYP2d6-sub | 0.31 |
CYP3a4-inh | 0.4 |
CYP3a4-sub | 0.408 |
CL | 1.262 |
T12 | 0.165 |
hERG | 0.005 |
Ames | 0.092 |
ROA | 0.822 |
SkinSen | 0.776 |
Carcinogencity | 0.072 |
EI | 0.691 |
Respiratory | 0.061 |
NR-Aromatase | 0.931 |
Antiviral | No |
Prediction | 0.567892 |