Chemoinformaics analysis of (E)-5-Nonen-2-one
Molecular Weight | 140.226 | nRot | 5 |
Heavy Atom Molecular Weight | 124.098 | nRig | 2 |
Exact Molecular Weight | 140.12 | nRing | 0 |
Solubility: LogS | -6.822 | nHRing | 0 |
Solubility: LogP | 7.528 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | 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 | 9 | 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 | 26.5007 |
nHD | 0 | BPOL | 16.9193 |
QED | 0.193 |
Synth | 2.033 |
Natural Product Likeliness | 0.553 |
NR-PPAR-gamma | 0.111 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.783 |
MDCK | 0.0000187 |
BBB | 0.276 |
PPB | 0.992328 |
VDSS | 1.028 |
FU | 0.0118294 |
CYP1A2-inh | 0.662 |
CYP1A2-sub | 0.186 |
CYP2c19-inh | 0.523 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.277 |
CYP2c9-sub | 0.908 |
CYP2d6-inh | 0.292 |
CYP2d6-sub | 0.152 |
CYP3a4-inh | 0.751 |
CYP3a4-sub | 0.085 |
CL | 5.976 |
T12 | 0.233 |
hERG | 0.237 |
Ames | 0.007 |
ROA | 0.037 |
SkinSen | 0.969 |
Carcinogencity | 0.165 |
EI | 0.98 |
Respiratory | 0.755 |
NR-Aromatase | 0.038 |
Antiviral | No |
Prediction | 0.947614 |