Chemoinformaics analysis of Panicolone
Molecular Weight | 100.161 | nRot | 0 |
Heavy Atom Molecular Weight | 88.065 | nRig | 1 |
Exact Molecular Weight | 100.089 | nRing | 0 |
Solubility: LogS | -0.744 | nHRing | 0 |
Solubility: LogP | 1.029 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | 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 | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 18.8235 |
nHD | 0 | BPOL | 12.9065 |
QED | 0.452 |
Synth | 2.017 |
Natural Product Likeliness | 0.024 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.056 |
Pgp-sub | 0.004 |
HIA | 0.016 |
CACO-2 | -4.456 |
MDCK | 0.0000239 |
BBB | 0.979 |
PPB | 0.689403 |
VDSS | 0.936 |
FU | 0.534141 |
CYP1A2-inh | 0.248 |
CYP1A2-sub | 0.814 |
CYP2c19-inh | 0.093 |
CYP2c19-sub | 0.919 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.654 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.441 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.504 |
CL | 8.357 |
T12 | 0.766 |
hERG | 0.007 |
Ames | 0.006 |
ROA | 0.038 |
SkinSen | 0.294 |
Carcinogencity | 0.378 |
EI | 0.993 |
Respiratory | 0.127 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.951833 |