Chemoinformaics analysis of (E)-5-Hydroxy-2-isopropenyl-5-methylhex-3-enyl 3-methylbutyrate
Molecular Weight | 254.37 | nRot | 7 |
Heavy Atom Molecular Weight | 228.162 | nRig | 3 |
Exact Molecular Weight | 254.188 | nRing | 0 |
Solubility: LogS | -3.829 | nHRing | 0 |
Solubility: LogP | 3.262 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | 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 | 15 | 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 | 44.7926 |
nHD | 1 | BPOL | 28.6874 |
QED | 0.561 |
Synth | 3.653 |
Natural Product Likeliness | 1.883 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.019 |
CACO-2 | -4.35 |
MDCK | 0.0000345 |
BBB | 0.974 |
PPB | 0.757328 |
VDSS | 0.926 |
FU | 0.220506 |
CYP1A2-inh | 0.055 |
CYP1A2-sub | 0.109 |
CYP2c19-inh | 0.152 |
CYP2c19-sub | 0.797 |
CYP2c9-inh | 0.161 |
CYP2c9-sub | 0.768 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.407 |
CYP3a4-inh | 0.175 |
CYP3a4-sub | 0.311 |
CL | 8.057 |
T12 | 0.721 |
hERG | 0.007 |
Ames | 0.008 |
ROA | 0.073 |
SkinSen | 0.07 |
Carcinogencity | 0.484 |
EI | 0.318 |
Respiratory | 0.291 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.772419 |