Chemoinformaics analysis of HEPTACOSAN-14-ONE
Molecular Weight | 394.728 | nRot | 24 |
Heavy Atom Molecular Weight | 340.296 | nRig | 3 |
Exact Molecular Weight | 394.417 | nRing | 0 |
Solubility: LogS | -2.693 | nHRing | 0 |
Solubility: LogP | 2.932 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 82 | 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 | 54 | 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 | 81.8988 |
nHD | 0 | BPOL | 55.0412 |
QED | 0.29 |
Synth | 3.726 |
Natural Product Likeliness | 2.059 |
NR-PPAR-gamma | 0.928 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.007 |
HIA | 0.884 |
CACO-2 | -5.231 |
MDCK | 0.000138886 |
BBB | 0.58 |
PPB | 0.913433 |
VDSS | 0.515 |
FU | 0.0813449 |
CYP1A2-inh | 0.059 |
CYP1A2-sub | 0.134 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.989 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.111 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.015 |
CL | 5.486 |
T12 | 0.883 |
hERG | 0.006 |
Ames | 0.015 |
ROA | 0.012 |
SkinSen | 0.25 |
Carcinogencity | 0.024 |
EI | 0.032 |
Respiratory | 0.043 |
NR-Aromatase | 0.013 |
Antiviral | No |
Prediction | 0.746931 |