Chemoinformaics analysis of Abruquinone C
Molecular Weight | 376.361 | nRot | 5 |
Heavy Atom Molecular Weight | 356.201 | nRig | 17 |
Exact Molecular Weight | 376.116 | nRing | 3 |
Solubility: LogS | -3.427 | nHRing | 1 |
Solubility: LogP | 2.954 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | 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 | 51.4819 |
nHD | 1 | BPOL | 30.4801 |
QED | 0.684 |
Synth | 3.212 |
Natural Product Likeliness | 1.336 |
NR-PPAR-gamma | 0.061 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.321 |
Pgp-sub | 0.001 |
HIA | 0.053 |
CACO-2 | -5.054 |
MDCK | 0.0000134 |
BBB | 0.014 |
PPB | 0.887921 |
VDSS | 0.655 |
FU | 0.184691 |
CYP1A2-inh | 0.416 |
CYP1A2-sub | 0.946 |
CYP2c19-inh | 0.16 |
CYP2c19-sub | 0.435 |
CYP2c9-inh | 0.455 |
CYP2c9-sub | 0.712 |
CYP2d6-inh | 0.06 |
CYP2d6-sub | 0.372 |
CYP3a4-inh | 0.45 |
CYP3a4-sub | 0.786 |
CL | 6.438 |
T12 | 0.776 |
hERG | 0.349 |
Ames | 0.054 |
ROA | 0.383 |
SkinSen | 0.96 |
Carcinogencity | 0.054 |
EI | 0.862 |
Respiratory | 0.369 |
NR-Aromatase | 0.156 |
Antiviral | No |
Prediction | 0.533356 |