Chemoinformaics analysis of 4-Acetoxy-germacra-1,8(11)dien-9-one
Molecular Weight | 278.392 | nRot | 1 |
Heavy Atom Molecular Weight | 252.184 | nRig | 13 |
Exact Molecular Weight | 278.188 | nRing | 1 |
Solubility: LogS | -3.902 | nHRing | 0 |
Solubility: LogP | 3.903 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 48.1326 |
nHD | 0 | BPOL | 29.5554 |
QED | 0.414 |
Synth | 4.3 |
Natural Product Likeliness | 2.243 |
NR-PPAR-gamma | 0.031 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.567 |
Pgp-sub | 0.009 |
HIA | 0.033 |
CACO-2 | -4.502 |
MDCK | 0.0000224 |
BBB | 0.822 |
PPB | 0.914944 |
VDSS | 1.205 |
FU | 0.131455 |
CYP1A2-inh | 0.059 |
CYP1A2-sub | 0.077 |
CYP2c19-inh | 0.139 |
CYP2c19-sub | 0.812 |
CYP2c9-inh | 0.043 |
CYP2c9-sub | 0.261 |
CYP2d6-inh | 0.081 |
CYP2d6-sub | 0.165 |
CYP3a4-inh | 0.263 |
CYP3a4-sub | 0.455 |
CL | 7.316 |
T12 | 0.661 |
hERG | 0.007 |
Ames | 0.114 |
ROA | 0.551 |
SkinSen | 0.935 |
Carcinogencity | 0.87 |
EI | 0.482 |
Respiratory | 0.944 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.737998 |