Chemoinformaics analysis of Docosanol
Molecular Weight | 326.609 | nRot | 20 |
Heavy Atom Molecular Weight | 280.241 | nRig | 1 |
Exact Molecular Weight | 326.355 | nRing | 0 |
Solubility: LogS | -3.828 | nHRing | 0 |
Solubility: LogP | 3.729 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | 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 | 68.2145 |
nHD | 1 | BPOL | 46.1475 |
QED | 0.496 |
Synth | 2.809 |
Natural Product Likeliness | 0.955 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.864 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.245 |
MDCK | 0.0000193 |
BBB | 0.953 |
PPB | 0.946863 |
VDSS | 1.749 |
FU | 0.00770674 |
CYP1A2-inh | 0.955 |
CYP1A2-sub | 0.734 |
CYP2c19-inh | 0.946 |
CYP2c19-sub | 0.887 |
CYP2c9-inh | 0.849 |
CYP2c9-sub | 0.964 |
CYP2d6-inh | 0.045 |
CYP2d6-sub | 0.195 |
CYP3a4-inh | 0.129 |
CYP3a4-sub | 0.187 |
CL | 10.623 |
T12 | 0.547 |
hERG | 0.019 |
Ames | 0.008 |
ROA | 0.049 |
SkinSen | 0.702 |
Carcinogencity | 0.255 |
EI | 0.99 |
Respiratory | 0.173 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.82047 |