Chemoinformaics analysis of Phytochelatin
Molecular Weight | 306.32 | nRot | 9 |
Heavy Atom Molecular Weight | 290.192 | nRig | 8 |
Exact Molecular Weight | 306.077 | nRing | 0 |
Solubility: LogS | -2.157 | nHRing | 0 |
Solubility: LogP | 2.746 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 38.3807 |
nHD | 4 | BPOL | 23.7193 |
QED | 0.567 |
Synth | 4.639 |
Natural Product Likeliness | 2.679 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.538 |
MDCK | 0.0000269 |
BBB | 0.829 |
PPB | 0.672337 |
VDSS | 0.91 |
FU | 0.421295 |
CYP1A2-inh | 0.175 |
CYP1A2-sub | 0.451 |
CYP2c19-inh | 0.097 |
CYP2c19-sub | 0.87 |
CYP2c9-inh | 0.196 |
CYP2c9-sub | 0.542 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.721 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.199 |
CL | 9.561 |
T12 | 0.269 |
hERG | 0.016 |
Ames | 0.01 |
ROA | 0.447 |
SkinSen | 0.39 |
Carcinogencity | 0.024 |
EI | 0.768 |
Respiratory | 0.947 |
NR-Aromatase | 0.014 |
Antiviral | No |
Prediction | 0.722195 |