Chemoinformaics analysis of PALLIDOL
Molecular Weight | 454.478 | nRot | 2 |
Heavy Atom Molecular Weight | 432.302 | nRig | 31 |
Exact Molecular Weight | 454.142 | nRing | 6 |
Solubility: LogS | -4.375 | nHRing | 0 |
Solubility: LogP | 4.397 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 4 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 6 | No. of Arom Bond | 24 |
nHA | 6 | APOL | 66.2414 |
nHD | 6 | BPOL | 22.0706 |
QED | 0.251 |
Synth | 3.793 |
Natural Product Likeliness | 0.871 |
NR-PPAR-gamma | 0.415 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.559 |
Pgp-sub | 0.004 |
HIA | 0.944 |
CACO-2 | -5.93 |
MDCK | 0.00000559 |
BBB | 0.009 |
PPB | 0.98466 |
VDSS | 0.31 |
FU | 0.0331228 |
CYP1A2-inh | 0.242 |
CYP1A2-sub | 0.747 |
CYP2c19-inh | 0.924 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.879 |
CYP2c9-sub | 0.993 |
CYP2d6-inh | 0.635 |
CYP2d6-sub | 0.521 |
CYP3a4-inh | 0.436 |
CYP3a4-sub | 0.446 |
CL | 8.324 |
T12 | 0.735 |
hERG | 0.154 |
Ames | 0.474 |
ROA | 0.628 |
SkinSen | 0.93 |
Carcinogencity | 0.023 |
EI | 0.89 |
Respiratory | 0.119 |
NR-Aromatase | 0.926 |
Antiviral | Yes |
Prediction | 0.71863 |