Chemoinformaics analysis of 28-Hydroxypentatriacontan-7-one
Molecular Weight | 522.943 | nRot | 32 |
Heavy Atom Molecular Weight | 452.383 | nRig | 1 |
Exact Molecular Weight | 522.538 | nRing | 0 |
Solubility: LogS | -7.178 | nHRing | 0 |
Solubility: LogP | 12.518 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 107 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 70 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 35 | 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 | 106.73 |
nHD | 1 | BPOL | 71.0925 |
QED | 0.089 |
Synth | 2.566 |
Natural Product Likeliness | 0.499 |
NR-PPAR-gamma | 0.699 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.027 |
HIA | 0.005 |
CACO-2 | -5.319 |
MDCK | 0.00000352 |
BBB | 0.001 |
PPB | 0.982293 |
VDSS | 2.18 |
FU | 0.00606771 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.13 |
CYP2c19-inh | 0.08 |
CYP2c19-sub | 0.043 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.978 |
CYP2d6-inh | 0.046 |
CYP2d6-sub | 0.024 |
CYP3a4-inh | 0.152 |
CYP3a4-sub | 0.009 |
CL | 5.452 |
T12 | 0.049 |
hERG | 0.617 |
Ames | 0.003 |
ROA | 0.003 |
SkinSen | 0.971 |
Carcinogencity | 0.012 |
EI | 0.897 |
Respiratory | 0.744 |
NR-Aromatase | 0.074 |
Antiviral | No |
Prediction | 0.59846 |