Chemoinformaics analysis of 4-Hydroxy-2-isopropenyl-5-methylhex-5-enyl acetate
Molecular Weight | 212.289 | nRot | 6 |
Heavy Atom Molecular Weight | 192.129 | nRig | 3 |
Exact Molecular Weight | 212.141 | nRing | 0 |
Solubility: LogS | -1.872 | nHRing | 0 |
Solubility: LogP | 1.915 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | 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 | 35.7819 |
nHD | 1 | BPOL | 22.6681 |
QED | 0.541 |
Synth | 3.846 |
Natural Product Likeliness | 1.864 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.014 |
HIA | 0.051 |
CACO-2 | -4.373 |
MDCK | 0.0000195 |
BBB | 0.304 |
PPB | 0.449485 |
VDSS | 0.956 |
FU | 0.577808 |
CYP1A2-inh | 0.043 |
CYP1A2-sub | 0.089 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.729 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.336 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.53 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.273 |
CL | 6.894 |
T12 | 0.681 |
hERG | 0.023 |
Ames | 0.03 |
ROA | 0.026 |
SkinSen | 0.058 |
Carcinogencity | 0.441 |
EI | 0.648 |
Respiratory | 0.799 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.578589 |