Chemoinformaics analysis of Isoamyl geranate
Molecular Weight | 238.371 | nRot | 7 |
Heavy Atom Molecular Weight | 212.163 | nRig | 3 |
Exact Molecular Weight | 238.193 | nRing | 0 |
Solubility: LogS | -4.771 | nHRing | 0 |
Solubility: LogP | 5.224 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | 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 | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 43.9906 |
nHD | 0 | BPOL | 28.6874 |
QED | 0.489 |
Synth | 2.78 |
Natural Product Likeliness | 1.536 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.029 |
Pgp-sub | 0.003 |
HIA | 0.003 |
CACO-2 | -4.422 |
MDCK | 0.0000294 |
BBB | 0.273 |
PPB | 0.938392 |
VDSS | 3.31 |
FU | 0.0569862 |
CYP1A2-inh | 0.958 |
CYP1A2-sub | 0.09 |
CYP2c19-inh | 0.787 |
CYP2c19-sub | 0.347 |
CYP2c9-inh | 0.82 |
CYP2c9-sub | 0.588 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.074 |
CYP3a4-inh | 0.283 |
CYP3a4-sub | 0.236 |
CL | 16.148 |
T12 | 0.342 |
hERG | 0.011 |
Ames | 0.056 |
ROA | 0.021 |
SkinSen | 0.945 |
Carcinogencity | 0.621 |
EI | 0.992 |
Respiratory | 0.748 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.814343 |