Chemoinformaics analysis of Cinnamic aldehyde
Molecular Weight | 132.162 | nRot | 2 |
Heavy Atom Molecular Weight | 124.098 | nRig | 8 |
Exact Molecular Weight | 132.058 | nRing | 1 |
Solubility: LogS | -2.039 | nHRing | 0 |
Solubility: LogP | 2.174 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 21.1663 |
nHD | 0 | BPOL | 8.89366 |
QED | 0.443 |
Synth | 1.933 |
Natural Product Likeliness | 0.81 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.005 |
HIA | 0.013 |
CACO-2 | -4.467 |
MDCK | 0.0000212 |
BBB | 0.981 |
PPB | 0.878658 |
VDSS | 1.629 |
FU | 0.11539 |
CYP1A2-inh | 0.938 |
CYP1A2-sub | 0.29 |
CYP2c19-inh | 0.234 |
CYP2c19-sub | 0.664 |
CYP2c9-inh | 0.104 |
CYP2c9-sub | 0.686 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.838 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.242 |
CL | 5.501 |
T12 | 0.813 |
hERG | 0.032 |
Ames | 0.869 |
ROA | 0.743 |
SkinSen | 0.96 |
Carcinogencity | 0.535 |
EI | 0.993 |
Respiratory | 0.953 |
NR-Aromatase | 0.013 |
Antiviral | No |
Prediction | 0.888814 |