Chemoinformaics analysis of Triacontane
Molecular Weight | 422.826 | nRot | 27 |
Heavy Atom Molecular Weight | 360.33 | nRig | 23 |
Exact Molecular Weight | 422.485 | nRing | 0 |
Solubility: LogS | -4.161 | nHRing | 0 |
Solubility: LogP | 2.855 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 92 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | 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 | 30 | 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 | 91.4412 |
nHD | 0 | BPOL | 62.1988 |
QED | 0.786 |
Synth | 5.513 |
Natural Product Likeliness | 1.37 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.585 |
Pgp-sub | 0.032 |
HIA | 0.003 |
CACO-2 | -4.775 |
MDCK | 0.0000259 |
BBB | 0.991 |
PPB | 0.486112 |
VDSS | 2.497 |
FU | 0.596152 |
CYP1A2-inh | 0.067 |
CYP1A2-sub | 0.508 |
CYP2c19-inh | 0.069 |
CYP2c19-sub | 0.971 |
CYP2c9-inh | 0.038 |
CYP2c9-sub | 0.154 |
CYP2d6-inh | 0.706 |
CYP2d6-sub | 0.882 |
CYP3a4-inh | 0.36 |
CYP3a4-sub | 0.848 |
CL | 7.904 |
T12 | 0.087 |
hERG | 0.374 |
Ames | 0.03 |
ROA | 0.895 |
SkinSen | 0.049 |
Carcinogencity | 0.378 |
EI | 0.014 |
Respiratory | 0.939 |
NR-Aromatase | 0.184 |
Antiviral | No |
Prediction | 0.79 |