Chemoinformaics analysis of 37-hydroxy-hentetracontan-19-one
Molecular Weight | 607.105 | nRot | 38 |
Heavy Atom Molecular Weight | 524.449 | nRig | 1 |
Exact Molecular Weight | 606.631 | nRing | 0 |
Solubility: LogS | -7.592 | nHRing | 0 |
Solubility: LogP | 14.858 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 125 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 82 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 41 | 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 | 124.751 |
nHD | 1 | BPOL | 83.131 |
QED | 0.071 |
Synth | 2.666 |
Natural Product Likeliness | 0.441 |
NR-PPAR-gamma | 0.356 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.009 |
HIA | 0.006 |
CACO-2 | -5.567 |
MDCK | 0.00000149 |
BBB | 0 |
PPB | 1.01189 |
VDSS | 3.077 |
FU | 0.00405287 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.106 |
CYP2c19-inh | 0.06 |
CYP2c19-sub | 0.039 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.986 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.012 |
CYP3a4-inh | 0.105 |
CYP3a4-sub | 0.004 |
CL | 5.034 |
T12 | 0.014 |
hERG | 0.708 |
Ames | 0.003 |
ROA | 0.002 |
SkinSen | 0.981 |
Carcinogencity | 0.008 |
EI | 0.9 |
Respiratory | 0.531 |
NR-Aromatase | 0.037 |
Antiviral | Yes |
Prediction | 0.563346 |