Chemoinformaics analysis of 6-pentatriacontanone
Molecular Weight | 506.944 | nRot | 32 |
Heavy Atom Molecular Weight | 436.384 | nRig | 1 |
Exact Molecular Weight | 506.543 | nRing | 0 |
Solubility: LogS | -7.776 | nHRing | 0 |
Solubility: LogP | 14.135 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 106 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 105.928 |
nHD | 0 | BPOL | 71.0925 |
QED | 0.083 |
Synth | 1.736 |
Natural Product Likeliness | 0.227 |
NR-PPAR-gamma | 0.297 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -5.513 |
MDCK | 0.00000199 |
BBB | 0.001 |
PPB | 1.00381 |
VDSS | 4.165 |
FU | 0.00481486 |
CYP1A2-inh | 0.02 |
CYP1A2-sub | 0.116 |
CYP2c19-inh | 0.082 |
CYP2c19-sub | 0.042 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.984 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.016 |
CYP3a4-inh | 0.128 |
CYP3a4-sub | 0.007 |
CL | 4.586 |
T12 | 0.014 |
hERG | 0.673 |
Ames | 0.005 |
ROA | 0.008 |
SkinSen | 0.973 |
Carcinogencity | 0.012 |
EI | 0.909 |
Respiratory | 0.621 |
NR-Aromatase | 0.047 |
Antiviral | No |
Prediction | 0.593018 |