Chemoinformaics analysis of ALBANIN-F
Molecular Weight | 692.717 | nRot | 7 |
Heavy Atom Molecular Weight | 656.429 | nRig | 38 |
Exact Molecular Weight | 692.226 | nRing | 6 |
Solubility: LogS | -3.358 | nHRing | 1 |
Solubility: LogP | 6.727 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 87 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 51 | No. of Aromatic Carbocycles | 4 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 40 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 28 |
No. of Oxygen atom | 11 | No. of Arom Bond | 29 |
nHA | 11 | APOL | 99.6265 |
nHD | 8 | BPOL | 39.5875 |
QED | 0.063 |
Synth | 4.616 |
Natural Product Likeliness | 1.76 |
NR-PPAR-gamma | 0.962 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.045 |
Pgp-sub | 0.002 |
HIA | 0.365 |
CACO-2 | -5.777 |
MDCK | 0.00000534 |
BBB | 0 |
PPB | 0.955341 |
VDSS | 0.458 |
FU | 0.0258454 |
CYP1A2-inh | 0.626 |
CYP1A2-sub | 0.173 |
CYP2c19-inh | 0.941 |
CYP2c19-sub | 0.038 |
CYP2c9-inh | 0.876 |
CYP2c9-sub | 0.969 |
CYP2d6-inh | 0.471 |
CYP2d6-sub | 0.256 |
CYP3a4-inh | 0.261 |
CYP3a4-sub | 0.093 |
CL | 6.253 |
T12 | 0.436 |
hERG | 0.022 |
Ames | 0.559 |
ROA | 0.759 |
SkinSen | 0.925 |
Carcinogencity | 0.041 |
EI | 0.867 |
Respiratory | 0.019 |
NR-Aromatase | 0.979 |
Antiviral | Yes |
Prediction | 0.962098 |