Chemoinformaics analysis of (E)-5-Hydroxy-2-isopropenyl-5-methylhex-3-enyl acetate
Molecular Weight | 212.289 | nRot | 5 |
Heavy Atom Molecular Weight | 192.129 | nRig | 3 |
Exact Molecular Weight | 212.141 | nRing | 0 |
Solubility: LogS | -2.203 | nHRing | 0 |
Solubility: LogP | 1.832 | 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 | 0.56 |
Synth | 3.77 |
Natural Product Likeliness | 2.314 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.143 |
CACO-2 | -4.454 |
MDCK | 0.0000649 |
BBB | 0.974 |
PPB | 0.673094 |
VDSS | 1.026 |
FU | 0.42539 |
CYP1A2-inh | 0.048 |
CYP1A2-sub | 0.101 |
CYP2c19-inh | 0.037 |
CYP2c19-sub | 0.759 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.472 |
CYP2d6-inh | 0.024 |
CYP2d6-sub | 0.499 |
CYP3a4-inh | 0.037 |
CYP3a4-sub | 0.289 |
CL | 4.17 |
T12 | 0.698 |
hERG | 0.007 |
Ames | 0.014 |
ROA | 0.045 |
SkinSen | 0.059 |
Carcinogencity | 0.597 |
EI | 0.502 |
Respiratory | 0.241 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.578589 |