Chemoinformaics analysis of DECANOIC-ACID-VANILLYLAMIDE
Molecular Weight | 195.258 | nRot | 8 |
Heavy Atom Molecular Weight | 175.098 | nRig | 1 |
Exact Molecular Weight | 195.136 | nRing | 0 |
Solubility: LogS | -3.008 | nHRing | 0 |
Solubility: LogP | 3.828 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | 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 | 55.7499 |
nHD | 1 | BPOL | 20.9321 |
QED | 0.571 |
Synth | 1.533 |
Natural Product Likeliness | 0.578 |
NR-PPAR-gamma | 0.951 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.043 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.849 |
MDCK | 0.0000322 |
BBB | 0.773 |
PPB | 0.943709 |
VDSS | 0.265 |
FU | 0.0451 |
CYP1A2-inh | 0.084 |
CYP1A2-sub | 0.397 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.627 |
CYP2c9-inh | 0.118 |
CYP2c9-sub | 0.975 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.117 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.036 |
CL | 2.688 |
T12 | 0.795 |
hERG | 0.02 |
Ames | 0.006 |
ROA | 0.071 |
SkinSen | 0.453 |
Carcinogencity | 0.122 |
EI | 0.988 |
Respiratory | 0.527 |
NR-Aromatase | 0.016 |
Antiviral | No |
Prediction | 0.72499 |