Chemoinformaics analysis of TRITRIACONTAN-2-ONE
Molecular Weight | 478.89 | nRot | 30 |
Heavy Atom Molecular Weight | 412.362 | nRig | 23 |
Exact Molecular Weight | 478.511 | nRing | 0 |
Solubility: LogS | -4.163 | nHRing | 0 |
Solubility: LogP | 4.151 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 100 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 66 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 99.9203 |
nHD | 0 | BPOL | 67.0797 |
QED | 0.838 |
Synth | 4.868 |
Natural Product Likeliness | 1.134 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.976 |
Pgp-sub | 0.972 |
HIA | 0.003 |
CACO-2 | -4.83 |
MDCK | 0.000012 |
BBB | 0.992 |
PPB | 0.90144 |
VDSS | 3.634 |
FU | 0.0755747 |
CYP1A2-inh | 0.534 |
CYP1A2-sub | 0.958 |
CYP2c19-inh | 0.393 |
CYP2c19-sub | 0.785 |
CYP2c9-inh | 0.072 |
CYP2c9-sub | 0.498 |
CYP2d6-inh | 0.922 |
CYP2d6-sub | 0.92 |
CYP3a4-inh | 0.246 |
CYP3a4-sub | 0.799 |
CL | 8.338 |
T12 | 0.34 |
hERG | 0.856 |
Ames | 0.118 |
ROA | 0.939 |
SkinSen | 0.055 |
Carcinogencity | 0.504 |
EI | 0.039 |
Respiratory | 0.972 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.598855 |