Chemoinformaics analysis of rosmaquinone B
Molecular Weight | 358.434 | nRot | 2 |
Heavy Atom Molecular Weight | 332.226 | nRig | 20 |
Exact Molecular Weight | 358.178 | nRing | 4 |
Solubility: LogS | -4.245 | nHRing | 1 |
Solubility: LogP | 4.27 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
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 | 21 | 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 | 56.4166 |
nHD | 0 | BPOL | 32.1594 |
QED | 0.613 |
Synth | 4.956 |
Natural Product Likeliness | 2.144 |
NR-PPAR-gamma | 0.843 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.817 |
Pgp-sub | 0.003 |
HIA | 0.097 |
CACO-2 | -4.804 |
MDCK | 0.0000237 |
BBB | 0.332 |
PPB | 0.995474 |
VDSS | 1.278 |
FU | 0.0174845 |
CYP1A2-inh | 0.463 |
CYP1A2-sub | 0.811 |
CYP2c19-inh | 0.447 |
CYP2c19-sub | 0.746 |
CYP2c9-inh | 0.804 |
CYP2c9-sub | 0.743 |
CYP2d6-inh | 0.123 |
CYP2d6-sub | 0.226 |
CYP3a4-inh | 0.432 |
CYP3a4-sub | 0.289 |
CL | 2.796 |
T12 | 0.131 |
hERG | 0.001 |
Ames | 0.042 |
ROA | 0.823 |
SkinSen | 0.763 |
Carcinogencity | 0.062 |
EI | 0.876 |
Respiratory | 0.77 |
NR-Aromatase | 0.938 |
Antiviral | No |
Prediction | 0.560514 |