Chemoinformaics analysis of Pyran
Molecular Weight | 82.102 | nRot | 0 |
Heavy Atom Molecular Weight | 76.054 | nRig | 6 |
Exact Molecular Weight | 82.0419 | nRing | 1 |
Solubility: LogS | -0.97 | nHRing | 1 |
Solubility: LogP | 0.591 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 12 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 6 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | 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 | 5 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 13.1528 |
nHD | 0 | BPOL | 7.75524 |
QED | 0.425 |
Synth | 3.986 |
Natural Product Likeliness | 2.167 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.009 |
HIA | 0.004 |
CACO-2 | -4.405 |
MDCK | 0.0000239 |
BBB | 0.988 |
PPB | 0.381848 |
VDSS | 2.154 |
FU | 0.630141 |
CYP1A2-inh | 0.631 |
CYP1A2-sub | 0.389 |
CYP2c19-inh | 0.067 |
CYP2c19-sub | 0.774 |
CYP2c9-inh | 0.032 |
CYP2c9-sub | 0.29 |
CYP2d6-inh | 0.04 |
CYP2d6-sub | 0.867 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.282 |
CL | 7.212 |
T12 | 0.737 |
hERG | 0.04 |
Ames | 0.929 |
ROA | 0.903 |
SkinSen | 0.958 |
Carcinogencity | 0.962 |
EI | 0.937 |
Respiratory | 0.929 |
NR-Aromatase | 0.017 |
Antiviral | No |
Prediction | 0.961361 |