Chemoinformaics analysis of Trigonelline
Molecular Weight | 137.138 | nRot | 1 |
Heavy Atom Molecular Weight | 130.082 | nRig | 7 |
Exact Molecular Weight | 137.048 | nRing | 1 |
Solubility: LogS | 0.568 | nHRing | 1 |
Solubility: LogP | -1.936 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 7 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 19.0616 |
nHD | 0 | BPOL | 10.4684 |
QED | 0.46 |
Synth | 3.449 |
Natural Product Likeliness | 0.081 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.996 |
HIA | 0.947 |
CACO-2 | -5.222 |
MDCK | 0.000033 |
BBB | 0.524 |
PPB | 0.0895804 |
VDSS | 0.688 |
FU | 0.95795 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.72 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.114 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.05 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.078 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.079 |
CL | 3.669 |
T12 | 0.872 |
hERG | 0.015 |
Ames | 0.006 |
ROA | 0.197 |
SkinSen | 0.199 |
Carcinogencity | 0.606 |
EI | 0.993 |
Respiratory | 0.102 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.878946 |