Chemoinformaics analysis of Adhatonine
Molecular Weight | 335.407 | nRot | 3 |
Heavy Atom Molecular Weight | 314.239 | nRig | 22 |
Exact Molecular Weight | 335.163 | nRing | 4 |
Solubility: LogS | -4.86 | nHRing | 2 |
Solubility: LogP | 3.721 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 12 |
No. of Oxygen atom | 2 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 52.3067 |
nHD | 1 | BPOL | 27.0913 |
QED | 0.872 |
Synth | 3.151 |
Natural Product Likeliness | 0.107 |
NR-PPAR-gamma | 0.296 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.948 |
Pgp-sub | 0.055 |
HIA | 0.005 |
CACO-2 | -4.957 |
MDCK | 0.000022 |
BBB | 0.81 |
PPB | 0.953231 |
VDSS | 1.352 |
FU | 0.0403165 |
CYP1A2-inh | 0.747 |
CYP1A2-sub | 0.914 |
CYP2c19-inh | 0.942 |
CYP2c19-sub | 0.803 |
CYP2c9-inh | 0.797 |
CYP2c9-sub | 0.883 |
CYP2d6-inh | 0.607 |
CYP2d6-sub | 0.892 |
CYP3a4-inh | 0.892 |
CYP3a4-sub | 0.749 |
CL | 6.714 |
T12 | 0.251 |
hERG | 0.294 |
Ames | 0.758 |
ROA | 0.601 |
SkinSen | 0.264 |
Carcinogencity | 0.773 |
EI | 0.011 |
Respiratory | 0.794 |
NR-Aromatase | 0.33 |
Antiviral | Yes |
Prediction | 0.785686 |