Chemoinformaics analysis of Docosanoic acid
Molecular Weight | 340.592 | nRot | 20 |
Heavy Atom Molecular Weight | 296.24 | nRig | 50 |
Exact Molecular Weight | 340.334 | nRing | 0 |
Solubility: LogS | -3.969 | nHRing | 0 |
Solubility: LogP | 4.105 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 44 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 67.6829 |
nHD | 1 | BPOL | 45.0091 |
QED | 0.202 |
Synth | 6.792 |
Natural Product Likeliness | 1.109 |
NR-PPAR-gamma | 0.046 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.997 |
Pgp-sub | 0.566 |
HIA | 0.998 |
CACO-2 | -5.262 |
MDCK | 0.000045 |
BBB | 0.092 |
PPB | 0.735032 |
VDSS | 1.089 |
FU | 0.174672 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.976 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.923 |
CYP2c9-inh | 0.029 |
CYP2c9-sub | 0.117 |
CYP2d6-inh | 0.902 |
CYP2d6-sub | 0.892 |
CYP3a4-inh | 0.826 |
CYP3a4-sub | 0.93 |
CL | 1.334 |
T12 | 0 |
hERG | 0.161 |
Ames | 0.039 |
ROA | 0.995 |
SkinSen | 0.005 |
Carcinogencity | 0.92 |
EI | 0.015 |
Respiratory | 0.965 |
NR-Aromatase | 0.194 |
Antiviral | No |
Prediction | 0.591027 |