Chemoinformaics analysis of Hexatriacontane
Molecular Weight | 506.988 | nRot | 33 |
Heavy Atom Molecular Weight | 432.396 | nRig | 48 |
Exact Molecular Weight | 506.579 | nRing | 0 |
Solubility: LogS | -4.226 | nHRing | 0 |
Solubility: LogP | 4.01 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 110 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | 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 | 36 | 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 | 109.463 |
nHD | 0 | BPOL | 74.2373 |
QED | 0.181 |
Synth | 7.24 |
Natural Product Likeliness | 1.668 |
NR-PPAR-gamma | 0.089 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.976 |
HIA | 0.938 |
CACO-2 | -5.373 |
MDCK | 0.000014 |
BBB | 0.321 |
PPB | 0.876033 |
VDSS | 2.051 |
FU | 0.142401 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.965 |
CYP2c19-inh | 0.04 |
CYP2c19-sub | 0.963 |
CYP2c9-inh | 0.048 |
CYP2c9-sub | 0.279 |
CYP2d6-inh | 0.955 |
CYP2d6-sub | 0.886 |
CYP3a4-inh | 0.928 |
CYP3a4-sub | 0.938 |
CL | 2.294 |
T12 | 0.001 |
hERG | 0.934 |
Ames | 0.043 |
ROA | 0.997 |
SkinSen | 0.005 |
Carcinogencity | 0.801 |
EI | 0.005 |
Respiratory | 0.968 |
NR-Aromatase | 0.359 |
Antiviral | No |
Prediction | 0.575843 |