Chemoinformaics analysis of Pelankine
Molecular Weight | 1101.29 | nRot | 17 |
Heavy Atom Molecular Weight | 1012.58 | nRig | 47 |
Exact Molecular Weight | 1100.58 | nRing | 8 |
Solubility: LogS | -3.918 | nHRing | 4 |
Solubility: LogP | 2.377 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 165 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 77 | No. of Aromatic Carbocycles | 0 |
nHetero | 22 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 88 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 55 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 22 | No. of Arom Bond | 0 |
nHA | 22 | APOL | 168.172 |
nHD | 6 | BPOL | 113.454 |
QED | 0.09 |
Synth | 6.913 |
Natural Product Likeliness | 2.084 |
NR-PPAR-gamma | 0.021 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.996 |
Pgp-sub | 0.912 |
HIA | 0.447 |
CACO-2 | -5.43 |
MDCK | 0.000345282 |
BBB | 0.028 |
PPB | 0.341503 |
VDSS | 0.273 |
FU | 0.12934 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.057 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.163 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.008 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.078 |
CYP3a4-inh | 0.052 |
CYP3a4-sub | 0.713 |
CL | 2.567 |
T12 | 0.008 |
hERG | 0.034 |
Ames | 0.113 |
ROA | 0.999 |
SkinSen | 0.002 |
Carcinogencity | 0.101 |
EI | 0.001 |
Respiratory | 0.01 |
NR-Aromatase | 0.732 |
Antiviral | Yes |
Prediction | 0.865121 |