Chemoinformaics analysis of 1-Pentatriacontene
Molecular Weight | 490.945 | nRot | 32 |
Heavy Atom Molecular Weight | 420.385 | nRig | 1 |
Exact Molecular Weight | 490.548 | nRing | 0 |
Solubility: LogS | -8.314 | nHRing | 0 |
Solubility: LogP | 15.549 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 105 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 70 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 35 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 105.126 |
nHD | 0 | BPOL | 70.2245 |
QED | 0.065 |
Synth | 1.753 |
Natural Product Likeliness | 0.29 |
NR-PPAR-gamma | 0.043 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -5.533 |
MDCK | 0.00000156 |
BBB | 0.001 |
PPB | 1.05239 |
VDSS | 6.007 |
FU | 0.00356025 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.104 |
CYP2c19-inh | 0.08 |
CYP2c19-sub | 0.045 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.983 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.024 |
CYP3a4-inh | 0.128 |
CYP3a4-sub | 0.008 |
CL | 4.046 |
T12 | 0.002 |
hERG | 0.395 |
Ames | 0.015 |
ROA | 0.007 |
SkinSen | 0.99 |
Carcinogencity | 0.013 |
EI | 0.928 |
Respiratory | 0.088 |
NR-Aromatase | 0.029 |
Antiviral | No |
Prediction | 0.575843 |