Chemoinformaics analysis of N-trans-Cinnamoylimidazole
Molecular Weight | 198.225 | nRot | 2 |
Heavy Atom Molecular Weight | 188.145 | nRig | 34 |
Exact Molecular Weight | 198.079 | nRing | 2 |
Solubility: LogS | -4.508 | nHRing | 1 |
Solubility: LogP | 6.66 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 11 |
No. of Oxygen atom | 1 | No. of Arom Bond | 11 |
nHA | 3 | APOL | 29.7099 |
nHD | 0 | BPOL | 13.7501 |
QED | 0.162 |
Synth | 5.314 |
Natural Product Likeliness | 2.276 |
NR-PPAR-gamma | 0.188 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.996 |
Pgp-sub | 0.006 |
HIA | 0.044 |
CACO-2 | -4.995 |
MDCK | 0.0000332 |
BBB | 0.472 |
PPB | 1.00296 |
VDSS | 1.52 |
FU | 0.0245809 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.724 |
CYP2c19-inh | 0.062 |
CYP2c19-sub | 0.868 |
CYP2c9-inh | 0.11 |
CYP2c9-sub | 0.667 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.097 |
CYP3a4-inh | 0.342 |
CYP3a4-sub | 0.331 |
CL | 3.335 |
T12 | 0.032 |
hERG | 0.006 |
Ames | 0.077 |
ROA | 0.12 |
SkinSen | 0.013 |
Carcinogencity | 0.03 |
EI | 0.005 |
Respiratory | 0.78 |
NR-Aromatase | 0.878 |
Antiviral | No |
Prediction | 0.636941 |