Chemoinformaics analysis of N-TRIACONTANOL
Molecular Weight | 438.825 | nRot | 28 |
Heavy Atom Molecular Weight | 376.329 | nRig | 0 |
Exact Molecular Weight | 438.48 | nRing | 0 |
Solubility: LogS | -7.601 | nHRing | 0 |
Solubility: LogP | 12.664 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 93 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 92.2432 |
nHD | 1 | BPOL | 62.1988 |
QED | 0.12 |
Synth | 1.504 |
Natural Product Likeliness | 0.242 |
NR-PPAR-gamma | 0.163 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -5.399 |
MDCK | 0.00000222 |
BBB | 0.002 |
PPB | 0.996351 |
VDSS | 4.802 |
FU | 0.00813761 |
CYP1A2-inh | 0.036 |
CYP1A2-sub | 0.124 |
CYP2c19-inh | 0.098 |
CYP2c19-sub | 0.043 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.976 |
CYP2d6-inh | 0.058 |
CYP2d6-sub | 0.01 |
CYP3a4-inh | 0.12 |
CYP3a4-sub | 0.009 |
CL | 4.79 |
T12 | 0.011 |
hERG | 0.612 |
Ames | 0.007 |
ROA | 0.006 |
SkinSen | 0.982 |
Carcinogencity | 0.015 |
EI | 0.914 |
Respiratory | 0.273 |
NR-Aromatase | 0.106 |
Antiviral | No |
Prediction | 0.794 |