Chemoinformaics analysis of Hexatriacontane and Tritriacontane
Molecular Weight | 2831.52 | nRot | 183 |
Heavy Atom Molecular Weight | 2414.21 | nRig | 0 |
Exact Molecular Weight | 2829.24 | nRing | 0 |
Solubility: LogS | -8.469 | nHRing | 0 |
Solubility: LogP | 16.314 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 615 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 201 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 414 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 201 | 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 | 611.722 |
nHD | 0 | BPOL | 415.328 |
QED | 0.078 |
Synth | 1.165 |
Natural Product Likeliness | 0.068 |
NR-PPAR-gamma | 0.028 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -5.683 |
MDCK | 0.000000971 |
BBB | 0 |
PPB | 1.05387 |
VDSS | 6.326 |
FU | 0.00423939 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.097 |
CYP2c19-inh | 0.069 |
CYP2c19-sub | 0.046 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.986 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.006 |
CYP3a4-inh | 0.083 |
CYP3a4-sub | 0.005 |
CL | 4.089 |
T12 | 0.002 |
hERG | 0.562 |
Ames | 0.01 |
ROA | 0.006 |
SkinSen | 0.988 |
Carcinogencity | 0.008 |
EI | 0.921 |
Respiratory | 0.095 |
NR-Aromatase | 0.043 |
Antiviral | Yes |
Prediction | 0.546902 |