Chemoinformaics analysis of 14-Octacosanol
Molecular Weight | 410.771 | nRot | 25 |
Heavy Atom Molecular Weight | 352.307 | nRig | 0 |
Exact Molecular Weight | 410.449 | nRing | 0 |
Solubility: LogS | -7.416 | nHRing | 0 |
Solubility: LogP | 11.561 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 87 | 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 | 58 | 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 | 86.236 |
nHD | 1 | BPOL | 58.186 |
QED | 0.148 |
Synth | 2.137 |
Natural Product Likeliness | 0.439 |
NR-PPAR-gamma | 0.302 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.029 |
HIA | 0.005 |
CACO-2 | -5.164 |
MDCK | 0.00000532 |
BBB | 0.005 |
PPB | 0.98995 |
VDSS | 3.101 |
FU | 0.0101521 |
CYP1A2-inh | 0.053 |
CYP1A2-sub | 0.144 |
CYP2c19-inh | 0.106 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.026 |
CYP2c9-sub | 0.965 |
CYP2d6-inh | 0.131 |
CYP2d6-sub | 0.023 |
CYP3a4-inh | 0.15 |
CYP3a4-sub | 0.014 |
CL | 5.12 |
T12 | 0.022 |
hERG | 0.432 |
Ames | 0.004 |
ROA | 0.004 |
SkinSen | 0.977 |
Carcinogencity | 0.015 |
EI | 0.923 |
Respiratory | 0.262 |
NR-Aromatase | 0.121 |
Antiviral | No |
Prediction | 0.757931 |