Chemoinformaics analysis of 5-Acetoxytriacontane
Molecular Weight | 480.862 | nRot | 28 |
Heavy Atom Molecular Weight | 416.35 | nRig | 1 |
Exact Molecular Weight | 480.491 | nRing | 0 |
Solubility: LogS | -7.73 | nHRing | 0 |
Solubility: LogP | 12.685 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 98 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 64 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | 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 | 97.7188 |
nHD | 0 | BPOL | 66.8092 |
QED | 0.082 |
Synth | 2.518 |
Natural Product Likeliness | 0.604 |
NR-PPAR-gamma | 0.263 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -5.168 |
MDCK | 0.00000256 |
BBB | 0.002 |
PPB | 0.999127 |
VDSS | 3.642 |
FU | 0.00940349 |
CYP1A2-inh | 0.031 |
CYP1A2-sub | 0.137 |
CYP2c19-inh | 0.104 |
CYP2c19-sub | 0.049 |
CYP2c9-inh | 0.02 |
CYP2c9-sub | 0.976 |
CYP2d6-inh | 0.132 |
CYP2d6-sub | 0.013 |
CYP3a4-inh | 0.174 |
CYP3a4-sub | 0.021 |
CL | 3.709 |
T12 | 0.013 |
hERG | 0.411 |
Ames | 0.002 |
ROA | 0.001 |
SkinSen | 0.98 |
Carcinogencity | 0.016 |
EI | 0.907 |
Respiratory | 0.276 |
NR-Aromatase | 0.143 |
Antiviral | No |
Prediction | 0.612302 |