Chemoinformaics analysis of Dodecanamide
Molecular Weight | 199.338 | nRot | 10 |
Heavy Atom Molecular Weight | 174.138 | nRig | 1 |
Exact Molecular Weight | 199.194 | nRing | 0 |
Solubility: LogS | -3.189 | nHRing | 0 |
Solubility: LogP | 3.802 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | 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 | 38.6118 |
nHD | 1 | BPOL | 25.3782 |
QED | 0.538 |
Synth | 1.686 |
Natural Product Likeliness | 0.068 |
NR-PPAR-gamma | 0.366 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.016 |
Pgp-sub | 0.004 |
HIA | 0.002 |
CACO-2 | -4.683 |
MDCK | 0.0000262 |
BBB | 0.992 |
PPB | 0.954405 |
VDSS | 0.696 |
FU | 0.042827 |
CYP1A2-inh | 0.858 |
CYP1A2-sub | 0.422 |
CYP2c19-inh | 0.384 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0.317 |
CYP2c9-sub | 0.804 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.108 |
CYP3a4-inh | 0.09 |
CYP3a4-sub | 0.062 |
CL | 6.235 |
T12 | 0.188 |
hERG | 0.16 |
Ames | 0.011 |
ROA | 0.025 |
SkinSen | 0.805 |
Carcinogencity | 0.074 |
EI | 0.936 |
Respiratory | 0.046 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.720124 |