Chemoinformaics analysis of (3e)-2,6-dimethylhepta-3,5-dien-2-ol
Molecular Weight | 140.226 | nRot | 2 |
Heavy Atom Molecular Weight | 124.098 | nRig | 2 |
Exact Molecular Weight | 140.12 | nRing | 0 |
Solubility: LogS | -1.586 | nHRing | 0 |
Solubility: LogP | 2.315 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | 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 | 26.5007 |
nHD | 1 | BPOL | 16.0513 |
QED | 0.583 |
Synth | 3.113 |
Natural Product Likeliness | 2.898 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.01 |
HIA | 0.005 |
CACO-2 | -4.171 |
MDCK | 0.0000221 |
BBB | 0.987 |
PPB | 0.565997 |
VDSS | 1.521 |
FU | 0.543631 |
CYP1A2-inh | 0.108 |
CYP1A2-sub | 0.484 |
CYP2c19-inh | 0.076 |
CYP2c19-sub | 0.896 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.726 |
CYP2d6-inh | 0.162 |
CYP2d6-sub | 0.738 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.321 |
CL | 7.757 |
T12 | 0.801 |
hERG | 0.016 |
Ames | 0.006 |
ROA | 0.051 |
SkinSen | 0.946 |
Carcinogencity | 0.655 |
EI | 0.992 |
Respiratory | 0.235 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.948614 |