Chemoinformaics analysis of 1,15-Hexadecadiene
Molecular Weight | 222.416 | nRot | 13 |
Heavy Atom Molecular Weight | 192.176 | nRig | 2 |
Exact Molecular Weight | 222.235 | nRing | 0 |
Solubility: LogS | -6.844 | nHRing | 0 |
Solubility: LogP | 7.676 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 46.7238 |
nHD | 0 | BPOL | 30.0962 |
QED | 0.263 |
Synth | 1.861 |
Natural Product Likeliness | 0.553 |
NR-PPAR-gamma | 0.202 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.03 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.764 |
MDCK | 0.000014 |
BBB | 0.812 |
PPB | 1.00223 |
VDSS | 1.832 |
FU | 0.00978983 |
CYP1A2-inh | 0.567 |
CYP1A2-sub | 0.199 |
CYP2c19-inh | 0.504 |
CYP2c19-sub | 0.073 |
CYP2c9-inh | 0.228 |
CYP2c9-sub | 0.924 |
CYP2d6-inh | 0.339 |
CYP2d6-sub | 0.869 |
CYP3a4-inh | 0.723 |
CYP3a4-sub | 0.095 |
CL | 4.266 |
T12 | 0.099 |
hERG | 0.042 |
Ames | 0.027 |
ROA | 0.026 |
SkinSen | 0.973 |
Carcinogencity | 0.094 |
EI | 0.982 |
Respiratory | 0.205 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.737374 |