Chemoinformaics analysis of Tritetracontane
Molecular Weight | 605.177 | nRot | 40 |
Heavy Atom Molecular Weight | 516.473 | nRig | 20 |
Exact Molecular Weight | 604.689 | nRing | 0 |
Solubility: LogS | -2.731 | nHRing | 0 |
Solubility: LogP | 3.349 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 131 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 88 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 43 | 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 | 130.488 |
nHD | 0 | BPOL | 88.2822 |
QED | 0.91 |
Synth | 3.513 |
Natural Product Likeliness | 1.159 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.234 |
Pgp-sub | 0.832 |
HIA | 0.005 |
CACO-2 | -4.741 |
MDCK | 0.0000108 |
BBB | 0.953 |
PPB | 0.856172 |
VDSS | 3.494 |
FU | 0.117214 |
CYP1A2-inh | 0.267 |
CYP1A2-sub | 0.923 |
CYP2c19-inh | 0.124 |
CYP2c19-sub | 0.733 |
CYP2c9-inh | 0.026 |
CYP2c9-sub | 0.157 |
CYP2d6-inh | 0.932 |
CYP2d6-sub | 0.91 |
CYP3a4-inh | 0.127 |
CYP3a4-sub | 0.829 |
CL | 9.31 |
T12 | 0.401 |
hERG | 0.708 |
Ames | 0.025 |
ROA | 0.768 |
SkinSen | 0.241 |
Carcinogencity | 0.271 |
EI | 0.087 |
Respiratory | 0.97 |
NR-Aromatase | 0.016 |
Antiviral | No |
Prediction | 0.549149 |