Chemoinformaics analysis of Octatriacontyl pentafluoropropionate
Molecular Weight | 697.055 | nRot | 38 |
Heavy Atom Molecular Weight | 619.439 | nRig | 1 |
Exact Molecular Weight | 696.584 | nRing | 0 |
Solubility: LogS | -8.44 | nHRing | 0 |
Solubility: LogP | 17.016 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 125 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 77 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 41 | 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 | 124.202 |
nHD | 0 | BPOL | 85.4159 |
QED | 0.036 |
Synth | 2.406 |
Natural Product Likeliness | -0.07 |
NR-PPAR-gamma | 0.01 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.001 |
CACO-2 | -5.643 |
MDCK | 0.000000461 |
BBB | 0 |
PPB | 1.11707 |
VDSS | 6.476 |
FU | 0.00180468 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.093 |
CYP2c19-inh | 0.063 |
CYP2c19-sub | 0.041 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.98 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.005 |
CYP3a4-inh | 0.089 |
CYP3a4-sub | 0.007 |
CL | 4.43 |
T12 | 0.001 |
hERG | 0.61 |
Ames | 0.003 |
ROA | 0.009 |
SkinSen | 0.977 |
Carcinogencity | 0.015 |
EI | 0.9 |
Respiratory | 0.202 |
NR-Aromatase | 0.02 |
Antiviral | No |
Prediction | 0.640457 |