Chemoinformaics analysis of TRITRIACONTAN-1-OL
Molecular Weight | 480.906 | nRot | 31 |
Heavy Atom Molecular Weight | 412.362 | nRig | 27 |
Exact Molecular Weight | 480.527 | nRing | 0 |
Solubility: LogS | -2.201 | nHRing | 0 |
Solubility: LogP | 3.529 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 102 | 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 | 68 | 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 | 101.254 |
nHD | 1 | BPOL | 68.2181 |
QED | 0.627 |
Synth | 4.072 |
Natural Product Likeliness | 1.335 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.381 |
Pgp-sub | 0.156 |
HIA | 0.009 |
CACO-2 | -5.35 |
MDCK | 0.00000614 |
BBB | 0.575 |
PPB | 0.718803 |
VDSS | 1.854 |
FU | 0.129127 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.888 |
CYP2c19-inh | 0.037 |
CYP2c19-sub | 0.891 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.165 |
CYP2d6-inh | 0.363 |
CYP2d6-sub | 0.94 |
CYP3a4-inh | 0.055 |
CYP3a4-sub | 0.916 |
CL | 12.066 |
T12 | 0.606 |
hERG | 0.905 |
Ames | 0.1 |
ROA | 0.308 |
SkinSen | 0.829 |
Carcinogencity | 0.021 |
EI | 0.007 |
Respiratory | 0.655 |
NR-Aromatase | 0.063 |
Antiviral | No |
Prediction | 0.598855 |