Chemoinformaics analysis of ADIANTONE
Molecular Weight | 412.702 | nRot | 1 |
Heavy Atom Molecular Weight | 364.318 | nRig | 26 |
Exact Molecular Weight | 412.371 | nRing | 5 |
Solubility: LogS | -6.882 | nHRing | 0 |
Solubility: LogP | 7.283 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 78 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 81.2381 |
nHD | 0 | BPOL | 49.0219 |
QED | 0.425 |
Synth | 4.486 |
Natural Product Likeliness | 2.258 |
NR-PPAR-gamma | 0.019 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.054 |
Pgp-sub | 0 |
HIA | 0.012 |
CACO-2 | -5.082 |
MDCK | 0.00000648 |
BBB | 0.411 |
PPB | 0.987431 |
VDSS | 1.677 |
FU | 0.0185044 |
CYP1A2-inh | 0.031 |
CYP1A2-sub | 0.655 |
CYP2c19-inh | 0.068 |
CYP2c19-sub | 0.976 |
CYP2c9-inh | 0.069 |
CYP2c9-sub | 0.672 |
CYP2d6-inh | 0.032 |
CYP2d6-sub | 0.878 |
CYP3a4-inh | 0.147 |
CYP3a4-sub | 0.512 |
CL | 21.522 |
T12 | 0.023 |
hERG | 0.013 |
Ames | 0.017 |
ROA | 0.129 |
SkinSen | 0.74 |
Carcinogencity | 0.01 |
EI | 0.717 |
Respiratory | 0.959 |
NR-Aromatase | 0.4 |
Antiviral | No |
Prediction | 0.541705 |