Chemoinformaics analysis of Abruquinone B
Molecular Weight | 390.388 | nRot | 6 |
Heavy Atom Molecular Weight | 368.212 | nRig | 17 |
Exact Molecular Weight | 390.131 | nRing | 3 |
Solubility: LogS | -3.964 | nHRing | 1 |
Solubility: LogP | 2.905 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 8 | No. of Arom Bond | 6 |
nHA | 8 | APOL | 54.4854 |
nHD | 0 | BPOL | 34.2226 |
QED | 0.727 |
Synth | 3.06 |
Natural Product Likeliness | 1.314 |
NR-PPAR-gamma | 0.028 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.549 |
Pgp-sub | 0.001 |
HIA | 0.025 |
CACO-2 | -4.918 |
MDCK | 0.0000158 |
BBB | 0.027 |
PPB | 0.842189 |
VDSS | 0.751 |
FU | 0.251619 |
CYP1A2-inh | 0.203 |
CYP1A2-sub | 0.963 |
CYP2c19-inh | 0.287 |
CYP2c19-sub | 0.849 |
CYP2c9-inh | 0.402 |
CYP2c9-sub | 0.75 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.666 |
CYP3a4-inh | 0.519 |
CYP3a4-sub | 0.903 |
CL | 6.412 |
T12 | 0.667 |
hERG | 0.359 |
Ames | 0.049 |
ROA | 0.402 |
SkinSen | 0.956 |
Carcinogencity | 0.042 |
EI | 0.586 |
Respiratory | 0.491 |
NR-Aromatase | 0.315 |
Antiviral | No |
Prediction | 0.586292 |