Chemoinformaics analysis of Aiphanol
Molecular Weight | 452.459 | nRot | 6 |
Heavy Atom Molecular Weight | 428.267 | nRig | 24 |
Exact Molecular Weight | 452.147 | nRing | 4 |
Solubility: LogS | -3.994 | nHRing | 1 |
Solubility: LogP | 3.265 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 3 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 8 | No. of Arom Bond | 18 |
nHA | 8 | APOL | 64.169 |
nHD | 4 | BPOL | 31.021 |
QED | 0.417 |
Synth | 3.458 |
Natural Product Likeliness | 1.367 |
NR-PPAR-gamma | 0.945 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.333 |
Pgp-sub | 0.038 |
HIA | 0.06 |
CACO-2 | -5.594 |
MDCK | 0.0000145 |
BBB | 0.025 |
PPB | 0.976376 |
VDSS | 0.642 |
FU | 0.0326351 |
CYP1A2-inh | 0.245 |
CYP1A2-sub | 0.478 |
CYP2c19-inh | 0.101 |
CYP2c19-sub | 0.097 |
CYP2c9-inh | 0.481 |
CYP2c9-sub | 0.852 |
CYP2d6-inh | 0.158 |
CYP2d6-sub | 0.918 |
CYP3a4-inh | 0.793 |
CYP3a4-sub | 0.562 |
CL | 10.73 |
T12 | 0.801 |
hERG | 0.206 |
Ames | 0.134 |
ROA | 0.073 |
SkinSen | 0.949 |
Carcinogencity | 0.057 |
EI | 0.022 |
Respiratory | 0.238 |
NR-Aromatase | 0.806 |
Antiviral | Yes |
Prediction | 0.929425 |