Chemoinformaics analysis of Dotriacontane
Molecular Weight | 450.88 | nRot | 29 |
Heavy Atom Molecular Weight | 384.352 | nRig | 24 |
Exact Molecular Weight | 450.516 | nRing | 0 |
Solubility: LogS | -4.007 | nHRing | 0 |
Solubility: LogP | 3.806 | 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 | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 66 | 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 | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 97.4483 |
nHD | 0 | BPOL | 66.2117 |
QED | 0.855 |
Synth | 5.003 |
Natural Product Likeliness | 1.579 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.844 |
Pgp-sub | 0.962 |
HIA | 0.004 |
CACO-2 | -4.899 |
MDCK | 0.0000191 |
BBB | 0.993 |
PPB | 0.862295 |
VDSS | 2.23 |
FU | 0.114522 |
CYP1A2-inh | 0.396 |
CYP1A2-sub | 0.935 |
CYP2c19-inh | 0.582 |
CYP2c19-sub | 0.927 |
CYP2c9-inh | 0.114 |
CYP2c9-sub | 0.722 |
CYP2d6-inh | 0.966 |
CYP2d6-sub | 0.919 |
CYP3a4-inh | 0.904 |
CYP3a4-sub | 0.823 |
CL | 10.577 |
T12 | 0.198 |
hERG | 0.413 |
Ames | 0.074 |
ROA | 0.937 |
SkinSen | 0.041 |
Carcinogencity | 0.72 |
EI | 0.019 |
Respiratory | 0.956 |
NR-Aromatase | 0.024 |
Antiviral | No |
Prediction | 0.645 |