Chemoinformaics analysis of Tritriacontane
Molecular Weight | 464.907 | nRot | 30 |
Heavy Atom Molecular Weight | 396.363 | nRig | 5 |
Exact Molecular Weight | 464.532 | nRing | 0 |
Solubility: LogS | -3.73 | nHRing | 0 |
Solubility: LogP | 3.786 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 101 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 68 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 33 | 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 | 100.452 |
nHD | 0 | BPOL | 68.2181 |
QED | 0.489 |
Synth | 2.717 |
Natural Product Likeliness | 0.628 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.003 |
CACO-2 | -4.348 |
MDCK | 0.0000197 |
BBB | 0.967 |
PPB | 0.847139 |
VDSS | 1.769 |
FU | 0.110802 |
CYP1A2-inh | 0.858 |
CYP1A2-sub | 0.828 |
CYP2c19-inh | 0.268 |
CYP2c19-sub | 0.816 |
CYP2c9-inh | 0.303 |
CYP2c9-sub | 0.712 |
CYP2d6-inh | 0.041 |
CYP2d6-sub | 0.339 |
CYP3a4-inh | 0.082 |
CYP3a4-sub | 0.191 |
CL | 10.934 |
T12 | 0.338 |
hERG | 0.025 |
Ames | 0.01 |
ROA | 0.02 |
SkinSen | 0.84 |
Carcinogencity | 0.144 |
EI | 0.99 |
Respiratory | 0.561 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.611037 |