Chemoinformaics analysis of 14-HYDROXY-11,14-DIMETHYLHEXADECAN-2-ONE
Molecular Weight | 284.484 | nRot | 13 |
Heavy Atom Molecular Weight | 248.196 | nRig | 4 |
Exact Molecular Weight | 284.272 | nRing | 0 |
Solubility: LogS | -4.73 | nHRing | 0 |
Solubility: LogP | 6.142 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | 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 | 55.6685 |
nHD | 1 | BPOL | 36.9835 |
QED | 0.329 |
Synth | 2.875 |
Natural Product Likeliness | 0.896 |
NR-PPAR-gamma | 0.985 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.269 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -5.03 |
MDCK | 0.0000305 |
BBB | 0.05 |
PPB | 0.985716 |
VDSS | 0.5 |
FU | 0.0105158 |
CYP1A2-inh | 0.046 |
CYP1A2-sub | 0.325 |
CYP2c19-inh | 0.1 |
CYP2c19-sub | 0.432 |
CYP2c9-inh | 0.145 |
CYP2c9-sub | 0.979 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.095 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.024 |
CL | 2.959 |
T12 | 0.584 |
hERG | 0.026 |
Ames | 0.025 |
ROA | 0.036 |
SkinSen | 0.932 |
Carcinogencity | 0.095 |
EI | 0.876 |
Respiratory | 0.921 |
NR-Aromatase | 0.797 |
Antiviral | Yes |
Prediction | 0.644514 |