Chemoinformaics analysis of Nonalactone
Molecular Weight | 156.225 | nRot | 0 |
Heavy Atom Molecular Weight | 140.097 | nRig | 11 |
Exact Molecular Weight | 156.115 | nRing | 1 |
Solubility: LogS | -2.857 | nHRing | 1 |
Solubility: LogP | 2.975 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 9 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 27.3027 |
nHD | 0 | BPOL | 18.6553 |
QED | 0.503 |
Synth | 2.421 |
Natural Product Likeliness | 0.737 |
NR-PPAR-gamma | 0.112 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.919 |
Pgp-sub | 0.002 |
HIA | 0.003 |
CACO-2 | -4.623 |
MDCK | 0.0000355 |
BBB | 0.965 |
PPB | 0.779449 |
VDSS | 0.568 |
FU | 0.361381 |
CYP1A2-inh | 0.98 |
CYP1A2-sub | 0.34 |
CYP2c19-inh | 0.774 |
CYP2c19-sub | 0.128 |
CYP2c9-inh | 0.436 |
CYP2c9-sub | 0.802 |
CYP2d6-inh | 0.023 |
CYP2d6-sub | 0.17 |
CYP3a4-inh | 0.092 |
CYP3a4-sub | 0.145 |
CL | 9.728 |
T12 | 0.759 |
hERG | 0.109 |
Ames | 0.016 |
ROA | 0.048 |
SkinSen | 0.939 |
Carcinogencity | 0.515 |
EI | 0.986 |
Respiratory | 0.245 |
NR-Aromatase | 0.044 |
Antiviral | No |
Prediction | 0.93663 |