Chemoinformaics analysis of 16-Hentriacontanone
Molecular Weight | 450.836 | nRot | 28 |
Heavy Atom Molecular Weight | 388.34 | nRig | 1 |
Exact Molecular Weight | 450.48 | nRing | 0 |
Solubility: LogS | -7.516 | nHRing | 0 |
Solubility: LogP | 12.57 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 94 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 62 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 31 | 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 | 93.9132 |
nHD | 0 | BPOL | 63.0668 |
QED | 0.108 |
Synth | 1.699 |
Natural Product Likeliness | 0.256 |
NR-PPAR-gamma | 0.535 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -5.338 |
MDCK | 0.00000327 |
BBB | 0.002 |
PPB | 0.986021 |
VDSS | 3.615 |
FU | 0.00633426 |
CYP1A2-inh | 0.032 |
CYP1A2-sub | 0.133 |
CYP2c19-inh | 0.101 |
CYP2c19-sub | 0.045 |
CYP2c9-inh | 0.02 |
CYP2c9-sub | 0.979 |
CYP2d6-inh | 0.038 |
CYP2d6-sub | 0.026 |
CYP3a4-inh | 0.159 |
CYP3a4-sub | 0.012 |
CL | 4.675 |
T12 | 0.033 |
hERG | 0.598 |
Ames | 0.005 |
ROA | 0.01 |
SkinSen | 0.965 |
Carcinogencity | 0.017 |
EI | 0.91 |
Respiratory | 0.778 |
NR-Aromatase | 0.064 |
Antiviral | No |
Prediction | 0.693067 |