Chemoinformaics analysis of 26-HYDROXY-HEXACOSANOIC-ACID
Molecular Weight | 412.699 | nRot | 25 |
Heavy Atom Molecular Weight | 360.283 | nRig | 1 |
Exact Molecular Weight | 412.392 | nRing | 0 |
Solubility: LogS | -5.427 | nHRing | 0 |
Solubility: LogP | 9.469 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 80.4992 |
nHD | 2 | BPOL | 53.0348 |
QED | 0.148 |
Synth | 1.711 |
Natural Product Likeliness | 0.337 |
NR-PPAR-gamma | 0.973 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.01 |
CACO-2 | -5.261 |
MDCK | 0.00000888 |
BBB | 0.006 |
PPB | 0.977741 |
VDSS | 1.154 |
FU | 0.00685891 |
CYP1A2-inh | 0.095 |
CYP1A2-sub | 0.138 |
CYP2c19-inh | 0.132 |
CYP2c19-sub | 0.043 |
CYP2c9-inh | 0.046 |
CYP2c9-sub | 0.995 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.018 |
CYP3a4-inh | 0.057 |
CYP3a4-sub | 0.006 |
CL | 3.224 |
T12 | 0.25 |
hERG | 0.182 |
Ames | 0.004 |
ROA | 0.007 |
SkinSen | 0.963 |
Carcinogencity | 0.032 |
EI | 0.913 |
Respiratory | 0.837 |
NR-Aromatase | 0.181 |
Antiviral | No |
Prediction | 0.591171 |