Chemoinformaics analysis of AQUILLOCHIN
Molecular Weight | 416.382 | nRot | 5 |
Heavy Atom Molecular Weight | 396.222 | nRig | 23 |
Exact Molecular Weight | 416.111 | nRing | 4 |
Solubility: LogS | -4.177 | nHRing | 2 |
Solubility: LogP | 1.436 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 9 | No. of Arom Bond | 17 |
nHA | 9 | APOL | 55.6239 |
nHD | 2 | BPOL | 31.3481 |
QED | 0.605 |
Synth | 3.511 |
Natural Product Likeliness | 1.762 |
NR-PPAR-gamma | 0.895 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.992 |
Pgp-sub | 0.001 |
HIA | 0.024 |
CACO-2 | -5.005 |
MDCK | 0.0000288 |
BBB | 0.258 |
PPB | 0.706421 |
VDSS | 0.814 |
FU | 0.291946 |
CYP1A2-inh | 0.054 |
CYP1A2-sub | 0.91 |
CYP2c19-inh | 0.064 |
CYP2c19-sub | 0.717 |
CYP2c9-inh | 0.264 |
CYP2c9-sub | 0.724 |
CYP2d6-inh | 0.1 |
CYP2d6-sub | 0.663 |
CYP3a4-inh | 0.579 |
CYP3a4-sub | 0.876 |
CL | 7.187 |
T12 | 0.604 |
hERG | 0.172 |
Ames | 0.073 |
ROA | 0.489 |
SkinSen | 0.508 |
Carcinogencity | 0.188 |
EI | 0.021 |
Respiratory | 0.023 |
NR-Aromatase | 0.628 |
Antiviral | Yes |
Prediction | 0.873524 |