Chemoinformaics analysis of Coniferaldehyde
Molecular Weight | 178.187 | nRot | 3 |
Heavy Atom Molecular Weight | 168.107 | nRig | 8 |
Exact Molecular Weight | 178.063 | nRing | 1 |
Solubility: LogS | -1.919 | nHRing | 0 |
Solubility: LogP | 1.708 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | 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 | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 25.7739 |
nHD | 1 | BPOL | 12.6361 |
QED | 0.565 |
Synth | 2.197 |
Natural Product Likeliness | 1.348 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.161 |
HIA | 0.011 |
CACO-2 | -4.585 |
MDCK | 0.0000181 |
BBB | 0.879 |
PPB | 0.893365 |
VDSS | 0.939 |
FU | 0.0907157 |
CYP1A2-inh | 0.876 |
CYP1A2-sub | 0.847 |
CYP2c19-inh | 0.105 |
CYP2c19-sub | 0.396 |
CYP2c9-inh | 0.067 |
CYP2c9-sub | 0.87 |
CYP2d6-inh | 0.023 |
CYP2d6-sub | 0.901 |
CYP3a4-inh | 0.028 |
CYP3a4-sub | 0.211 |
CL | 10.075 |
T12 | 0.89 |
hERG | 0.028 |
Ames | 0.691 |
ROA | 0.942 |
SkinSen | 0.949 |
Carcinogencity | 0.787 |
EI | 0.981 |
Respiratory | 0.953 |
NR-Aromatase | 0.037 |
Antiviral | No |
Prediction | 0.859212 |