Chemoinformaics analysis of Heptacosan-14-ol
Molecular Weight | 396.744 | nRot | 24 |
Heavy Atom Molecular Weight | 340.296 | nRig | 8 |
Exact Molecular Weight | 396.433 | nRing | 0 |
Solubility: LogS | -2.385 | nHRing | 0 |
Solubility: LogP | 2.245 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | 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 | 83.2324 |
nHD | 1 | BPOL | 56.1796 |
QED | 0.527 |
Synth | 3.474 |
Natural Product Likeliness | 1.73 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -4.417 |
MDCK | 0.000037 |
BBB | 0.984 |
PPB | 0.25093 |
VDSS | 0.873 |
FU | 0.682497 |
CYP1A2-inh | 0.174 |
CYP1A2-sub | 0.771 |
CYP2c19-inh | 0.136 |
CYP2c19-sub | 0.871 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.758 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.72 |
CYP3a4-inh | 0.081 |
CYP3a4-sub | 0.262 |
CL | 11.576 |
T12 | 0.83 |
hERG | 0.009 |
Ames | 0.015 |
ROA | 0.046 |
SkinSen | 0.161 |
Carcinogencity | 0.797 |
EI | 0.372 |
Respiratory | 0.078 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.747931 |