Chemoinformaics analysis of Geranylacetone
Molecular Weight | 194.318 | nRot | 6 |
Heavy Atom Molecular Weight | 172.142 | nRig | 10 |
Exact Molecular Weight | 194.167 | nRing | 0 |
Solubility: LogS | -0.892 | nHRing | 0 |
Solubility: LogP | 0.573 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | 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 | 37.1814 |
nHD | 0 | BPOL | 22.9386 |
QED | 0.69 |
Synth | 4.165 |
Natural Product Likeliness | 0.787 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.192 |
HIA | 0.049 |
CACO-2 | -4.764 |
MDCK | 0.0000102 |
BBB | 0.503 |
PPB | 0.159442 |
VDSS | 2.142 |
FU | 0.734514 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.11 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.872 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.039 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.386 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.398 |
CL | 4.557 |
T12 | 0.78 |
hERG | 0.021 |
Ames | 0.053 |
ROA | 0.166 |
SkinSen | 0.151 |
Carcinogencity | 0.814 |
EI | 0.032 |
Respiratory | 0.701 |
NR-Aromatase | 0.02 |
Antiviral | Yes |
Prediction | 0.573906 |