Chemoinformaics analysis of HEPTACOSAN-2-ONE
Molecular Weight | 394.728 | nRot | 24 |
Heavy Atom Molecular Weight | 340.296 | nRig | 50 |
Exact Molecular Weight | 394.417 | nRing | 0 |
Solubility: LogS | -4.037 | nHRing | 0 |
Solubility: LogP | 6.433 | 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 | 0.322 |
Synth | 6.792 |
Natural Product Likeliness | 1.664 |
NR-PPAR-gamma | 0.005 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.902 |
Pgp-sub | 0.064 |
HIA | 0.006 |
CACO-2 | -5.385 |
MDCK | 0.0000136 |
BBB | 0.913 |
PPB | 0.9172 |
VDSS | 4.836 |
FU | 0.0592702 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.954 |
CYP2c19-inh | 0.051 |
CYP2c19-sub | 0.955 |
CYP2c9-inh | 0.128 |
CYP2c9-sub | 0.053 |
CYP2d6-inh | 0.713 |
CYP2d6-sub | 0.875 |
CYP3a4-inh | 0.907 |
CYP3a4-sub | 0.932 |
CL | 7.605 |
T12 | 0.007 |
hERG | 0.977 |
Ames | 0.105 |
ROA | 0.41 |
SkinSen | 0.04 |
Carcinogencity | 0.306 |
EI | 0.004 |
Respiratory | 0.352 |
NR-Aromatase | 0.937 |
Antiviral | No |
Prediction | 0.657992 |