Chemoinformaics analysis of TETRATRIACONTYL NONADECANOATE
Molecular Weight | 775.429 | nRot | 50 |
Heavy Atom Molecular Weight | 668.581 | nRig | 31 |
Exact Molecular Weight | 774.819 | nRing | 0 |
Solubility: LogS | -3.202 | nHRing | 0 |
Solubility: LogP | 4.33 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 161 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 55 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 106 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 53 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 160.794 |
nHD | 0 | BPOL | 108.944 |
QED | 0.485 |
Synth | 3.997 |
Natural Product Likeliness | 0.933 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.991 |
Pgp-sub | 0.788 |
HIA | 0.004 |
CACO-2 | -5.36 |
MDCK | 0.00000698 |
BBB | 0.686 |
PPB | 0.90928 |
VDSS | 2.234 |
FU | 0.0581493 |
CYP1A2-inh | 0.055 |
CYP1A2-sub | 0.97 |
CYP2c19-inh | 0.1 |
CYP2c19-sub | 0.957 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.298 |
CYP2d6-inh | 0.72 |
CYP2d6-sub | 0.958 |
CYP3a4-inh | 0.16 |
CYP3a4-sub | 0.93 |
CL | 4.927 |
T12 | 0.197 |
hERG | 0.983 |
Ames | 0.128 |
ROA | 0.779 |
SkinSen | 0.189 |
Carcinogencity | 0.026 |
EI | 0.007 |
Respiratory | 0.915 |
NR-Aromatase | 0.448 |
Antiviral | Yes |
Prediction | 0.534581 |