Chemoinformaics analysis of GAMMA-NONALACTONE
Molecular Weight | 156.225 | nRot | 4 |
Heavy Atom Molecular Weight | 140.097 | nRig | 6 |
Exact Molecular Weight | 156.115 | nRing | 1 |
Solubility: LogS | -2.581 | nHRing | 1 |
Solubility: LogP | 2.822 | 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 | 0.461 |
Synth | 2.729 |
Natural Product Likeliness | 2.02 |
NR-PPAR-gamma | 0.947 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.936 |
Pgp-sub | 0.004 |
HIA | 0.003 |
CACO-2 | -4.45 |
MDCK | 0.0000454 |
BBB | 0.961 |
PPB | 0.854177 |
VDSS | 0.65 |
FU | 0.189248 |
CYP1A2-inh | 0.211 |
CYP1A2-sub | 0.214 |
CYP2c19-inh | 0.068 |
CYP2c19-sub | 0.39 |
CYP2c9-inh | 0.03 |
CYP2c9-sub | 0.875 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.383 |
CYP3a4-inh | 0.123 |
CYP3a4-sub | 0.226 |
CL | 9.284 |
T12 | 0.726 |
hERG | 0.017 |
Ames | 0.03 |
ROA | 0.016 |
SkinSen | 0.922 |
Carcinogencity | 0.733 |
EI | 0.912 |
Respiratory | 0.122 |
NR-Aromatase | 0.017 |
Antiviral | No |
Prediction | 0.931437 |