Chemoinformaics analysis of N-HENTRIACONTAN-4-ONE-10-OL
Molecular Weight | 466.835 | nRot | 28 |
Heavy Atom Molecular Weight | 404.339 | nRig | 1 |
Exact Molecular Weight | 466.475 | nRing | 0 |
Solubility: LogS | -6.949 | nHRing | 0 |
Solubility: LogP | 10.796 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 95 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 94.7152 |
nHD | 1 | BPOL | 63.0668 |
QED | 0.116 |
Synth | 2.619 |
Natural Product Likeliness | 0.623 |
NR-PPAR-gamma | 0.849 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.075 |
HIA | 0.005 |
CACO-2 | -5.16 |
MDCK | 0.00000582 |
BBB | 0.003 |
PPB | 0.973343 |
VDSS | 1.738 |
FU | 0.00812879 |
CYP1A2-inh | 0.046 |
CYP1A2-sub | 0.147 |
CYP2c19-inh | 0.092 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0.031 |
CYP2c9-sub | 0.976 |
CYP2d6-inh | 0.082 |
CYP2d6-sub | 0.049 |
CYP3a4-inh | 0.174 |
CYP3a4-sub | 0.013 |
CL | 5.714 |
T12 | 0.113 |
hERG | 0.454 |
Ames | 0.004 |
ROA | 0.004 |
SkinSen | 0.962 |
Carcinogencity | 0.016 |
EI | 0.899 |
Respiratory | 0.834 |
NR-Aromatase | 0.1 |
Antiviral | No |
Prediction | 0.547679 |