Chemoinformaics analysis of 13-Docosenamide
Molecular Weight | 337.592 | nRot | 19 |
Heavy Atom Molecular Weight | 294.248 | nRig | 2 |
Exact Molecular Weight | 337.334 | nRing | 0 |
Solubility: LogS | -3.052 | nHRing | 0 |
Solubility: LogP | 7.048 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 67 | 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 | 43 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 67.3141 |
nHD | 1 | BPOL | 43.4359 |
QED | 0.199 |
Synth | 2.156 |
Natural Product Likeliness | 0.475 |
NR-PPAR-gamma | 0.601 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.013 |
CACO-2 | -5.041 |
MDCK | 0.0000241 |
BBB | 0.018 |
PPB | 0.993758 |
VDSS | 2.407 |
FU | 0.00731896 |
CYP1A2-inh | 0.122 |
CYP1A2-sub | 0.19 |
CYP2c19-inh | 0.278 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.101 |
CYP2c9-sub | 0.944 |
CYP2d6-inh | 0.342 |
CYP2d6-sub | 0.277 |
CYP3a4-inh | 0.35 |
CYP3a4-sub | 0.029 |
CL | 4.099 |
T12 | 0.268 |
hERG | 0.653 |
Ames | 0.018 |
ROA | 0.015 |
SkinSen | 0.96 |
Carcinogencity | 0.042 |
EI | 0.665 |
Respiratory | 0.425 |
NR-Aromatase | 0.135 |
Antiviral | No |
Prediction | 0.582112 |