Chemoinformaics analysis of DILLAPIONAL
Molecular Weight | 236.223 | nRot | 4 |
Heavy Atom Molecular Weight | 224.127 | nRig | 12 |
Exact Molecular Weight | 236.068 | nRing | 2 |
Solubility: LogS | -2.533 | nHRing | 1 |
Solubility: LogP | 1.815 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 32.0515 |
nHD | 0 | BPOL | 19.8505 |
QED | 0.587 |
Synth | 2.708 |
Natural Product Likeliness | 1.144 |
NR-PPAR-gamma | 0.016 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.55 |
MDCK | 0.000018 |
BBB | 0.786 |
PPB | 0.857775 |
VDSS | 1.225 |
FU | 0.119459 |
CYP1A2-inh | 0.974 |
CYP1A2-sub | 0.91 |
CYP2c19-inh | 0.603 |
CYP2c19-sub | 0.874 |
CYP2c9-inh | 0.066 |
CYP2c9-sub | 0.874 |
CYP2d6-inh | 0.687 |
CYP2d6-sub | 0.882 |
CYP3a4-inh | 0.598 |
CYP3a4-sub | 0.443 |
CL | 6.413 |
T12 | 0.523 |
hERG | 0.026 |
Ames | 0.694 |
ROA | 0.729 |
SkinSen | 0.946 |
Carcinogencity | 0.831 |
EI | 0.856 |
Respiratory | 0.959 |
NR-Aromatase | 0.285 |
Antiviral | No |
Prediction | 0.555818 |