Chemoinformaics analysis of Patulin
Molecular Weight | 154.121 | nRot | 0 |
Heavy Atom Molecular Weight | 148.073 | nRig | 11 |
Exact Molecular Weight | 154.027 | nRing | 2 |
Solubility: LogS | -1.627 | nHRing | 2 |
Solubility: LogP | 1.333 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 18.8988 |
nHD | 1 | BPOL | 10.3592 |
QED | 0.558 |
Synth | 3.402 |
Natural Product Likeliness | 0.666 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.016 |
CACO-2 | -4.683 |
MDCK | 0.0000325 |
BBB | 0.235 |
PPB | 0.802275 |
VDSS | 1.274 |
FU | 0.290275 |
CYP1A2-inh | 0.547 |
CYP1A2-sub | 0.448 |
CYP2c19-inh | 0.075 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.056 |
CYP2c9-sub | 0.764 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.483 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.163 |
CL | 14.074 |
T12 | 0.875 |
hERG | 0.011 |
Ames | 0.38 |
ROA | 0.052 |
SkinSen | 0.237 |
Carcinogencity | 0.53 |
EI | 0.653 |
Respiratory | 0.514 |
NR-Aromatase | 0.015 |
Antiviral | No |
Prediction | 0.865785 |