Chemoinformaics analysis of Ptelatoside C
Molecular Weight | 414.407 | nRot | 6 |
Heavy Atom Molecular Weight | 388.199 | nRig | 19 |
Exact Molecular Weight | 414.153 | nRing | 3 |
Solubility: LogS | -1.804 | nHRing | 2 |
Solubility: LogP | -0.232 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 1 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 19 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 10 | No. of Arom Bond | 6 |
nHA | 10 | APOL | 57.0866 |
nHD | 6 | BPOL | 33.0274 |
QED | 0.307 |
Synth | 4.287 |
Natural Product Likeliness | 1.758 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.016 |
Pgp-sub | 0.928 |
HIA | 0.898 |
CACO-2 | -5.52 |
MDCK | 0.000024 |
BBB | 0.162 |
PPB | 0.668259 |
VDSS | 0.526 |
FU | 0.358528 |
CYP1A2-inh | 0.049 |
CYP1A2-sub | 0.028 |
CYP2c19-inh | 0.049 |
CYP2c19-sub | 0.17 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.074 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.175 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.018 |
CL | 0.992 |
T12 | 0.722 |
hERG | 0.396 |
Ames | 0.368 |
ROA | 0.357 |
SkinSen | 0.751 |
Carcinogencity | 0.568 |
EI | 0.295 |
Respiratory | 0.04 |
NR-Aromatase | 0.023 |
Antiviral | No |
Prediction | 0.535815 |