Chemoinformaics analysis of 1-Pentatriacontanol
Molecular Weight | 508.96 | nRot | 33 |
Heavy Atom Molecular Weight | 436.384 | nRig | 0 |
Exact Molecular Weight | 508.558 | nRing | 0 |
Solubility: LogS | -7.914 | nHRing | 0 |
Solubility: LogP | 14.62 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 108 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 72 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 107.261 |
nHD | 1 | BPOL | 72.2309 |
QED | 0.087 |
Synth | 1.555 |
Natural Product Likeliness | 0.208 |
NR-PPAR-gamma | 0.11 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -5.616 |
MDCK | 0.000000994 |
BBB | 0.001 |
PPB | 1.02037 |
VDSS | 5.484 |
FU | 0.00569927 |
CYP1A2-inh | 0.019 |
CYP1A2-sub | 0.104 |
CYP2c19-inh | 0.075 |
CYP2c19-sub | 0.04 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.983 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.006 |
CYP3a4-inh | 0.094 |
CYP3a4-sub | 0.005 |
CL | 4.632 |
T12 | 0.004 |
hERG | 0.746 |
Ames | 0.009 |
ROA | 0.004 |
SkinSen | 0.987 |
Carcinogencity | 0.011 |
EI | 0.912 |
Respiratory | 0.176 |
NR-Aromatase | 0.064 |
Antiviral | No |
Prediction | 0.575843 |