Chemoinformaics analysis of Heptatriacontanoic acid
Molecular Weight | 550.997 | nRot | 35 |
Heavy Atom Molecular Weight | 476.405 | nRig | 1 |
Exact Molecular Weight | 550.569 | nRing | 0 |
Solubility: LogS | -7.662 | nHRing | 0 |
Solubility: LogP | 15.049 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 113 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 74 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 37 | 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 | 1 | APOL | 112.737 |
nHD | 1 | BPOL | 75.1053 |
QED | 0.08 |
Synth | 1.795 |
Natural Product Likeliness | 0.178 |
NR-PPAR-gamma | 0.756 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -5.372 |
MDCK | 0.00000112 |
BBB | 0 |
PPB | 1.04218 |
VDSS | 3.832 |
FU | 0.00277595 |
CYP1A2-inh | 0.019 |
CYP1A2-sub | 0.1 |
CYP2c19-inh | 0.082 |
CYP2c19-sub | 0.041 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.998 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.007 |
CYP3a4-inh | 0.057 |
CYP3a4-sub | 0.002 |
CL | 2.822 |
T12 | 0.022 |
hERG | 0.668 |
Ames | 0.005 |
ROA | 0.003 |
SkinSen | 0.982 |
Carcinogencity | 0.012 |
EI | 0.905 |
Respiratory | 0.42 |
NR-Aromatase | 0.059 |
Antiviral | Yes |
Prediction | 0.532867 |