Chemoinformaics analysis of Pedicellatin
Molecular Weight | 206.197 | nRot | 1 |
Heavy Atom Molecular Weight | 196.117 | nRig | 14 |
Exact Molecular Weight | 206.058 | nRing | 2 |
Solubility: LogS | -1.567 | nHRing | 1 |
Solubility: LogP | 0.997 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 28.2459 |
nHD | 2 | BPOL | 12.6361 |
QED | 0.556 |
Synth | 2.869 |
Natural Product Likeliness | 1.801 |
NR-PPAR-gamma | 0.94 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.018 |
HIA | 0.01 |
CACO-2 | -4.634 |
MDCK | 0.0000186 |
BBB | 0.145 |
PPB | 0.401646 |
VDSS | 0.47 |
FU | 0.639946 |
CYP1A2-inh | 0.032 |
CYP1A2-sub | 0.103 |
CYP2c19-inh | 0.179 |
CYP2c19-sub | 0.113 |
CYP2c9-inh | 0.132 |
CYP2c9-sub | 0.928 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.254 |
CYP3a4-inh | 0.071 |
CYP3a4-sub | 0.261 |
CL | 13.667 |
T12 | 0.91 |
hERG | 0.055 |
Ames | 0.332 |
ROA | 0.417 |
SkinSen | 0.844 |
Carcinogencity | 0.599 |
EI | 0.98 |
Respiratory | 0.878 |
NR-Aromatase | 0.014 |
Antiviral | No |
Prediction | 0.679407 |