Chemoinformaics analysis of Heptatriacontane
Molecular Weight | 521.015 | nRot | 34 |
Heavy Atom Molecular Weight | 444.407 | nRig | 0 |
Exact Molecular Weight | 520.595 | nRing | 0 |
Solubility: LogS | -8.531 | nHRing | 0 |
Solubility: LogP | 16.705 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | 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 | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 76 | 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 | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 112.466 |
nHD | 0 | BPOL | 76.2437 |
QED | 0.074 |
Synth | 1.179 |
Natural Product Likeliness | 0.066 |
NR-PPAR-gamma | 0.025 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -5.717 |
MDCK | 0.000000823 |
BBB | 0 |
PPB | 1.06072 |
VDSS | 6.458 |
FU | 0.00394992 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.094 |
CYP2c19-inh | 0.065 |
CYP2c19-sub | 0.046 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.987 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.005 |
CYP3a4-inh | 0.077 |
CYP3a4-sub | 0.004 |
CL | 4.059 |
T12 | 0.001 |
hERG | 0.571 |
Ames | 0.01 |
ROA | 0.006 |
SkinSen | 0.989 |
Carcinogencity | 0.008 |
EI | 0.921 |
Respiratory | 0.088 |
NR-Aromatase | 0.039 |
Antiviral | No |
Prediction | 0.593134 |