Chemoinformaics analysis of Octacosanal
Molecular Weight | 408.755 | nRot | 26 |
Heavy Atom Molecular Weight | 352.307 | nRig | 1 |
Exact Molecular Weight | 408.433 | nRing | 0 |
Solubility: LogS | -7.245 | nHRing | 0 |
Solubility: LogP | 11.667 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 29 | 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 | 28 | 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 | 84.9024 |
nHD | 0 | BPOL | 57.0476 |
QED | 0.103 |
Synth | 1.744 |
Natural Product Likeliness | 0.478 |
NR-PPAR-gamma | 0.189 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -5.282 |
MDCK | 0.00000361 |
BBB | 0.003 |
PPB | 0.979455 |
VDSS | 4.95 |
FU | 0.00742398 |
CYP1A2-inh | 0.041 |
CYP1A2-sub | 0.135 |
CYP2c19-inh | 0.117 |
CYP2c19-sub | 0.045 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.973 |
CYP2d6-inh | 0.331 |
CYP2d6-sub | 0.03 |
CYP3a4-inh | 0.159 |
CYP3a4-sub | 0.012 |
CL | 4.034 |
T12 | 0.016 |
hERG | 0.71 |
Ames | 0.015 |
ROA | 0.007 |
SkinSen | 0.988 |
Carcinogencity | 0.034 |
EI | 0.926 |
Respiratory | 0.936 |
NR-Aromatase | 0.105 |
Antiviral | No |
Prediction | 0.7492 |