Chemoinformaics analysis of Trilobine
Molecular Weight | 562.666 | nRot | 2 |
Heavy Atom Molecular Weight | 528.394 | nRig | 44 |
Exact Molecular Weight | 562.247 | nRing | 9 |
Solubility: LogS | -7.902 | nHRing | 5 |
Solubility: LogP | 6.72 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 4 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 35 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 24 |
No. of Oxygen atom | 5 | No. of Arom Bond | 24 |
nHA | 7 | APOL | 87.331 |
nHD | 1 | BPOL | 45.069 |
QED | 0.251 |
Synth | 5.892 |
Natural Product Likeliness | 2.045 |
NR-PPAR-gamma | 0.016 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.987 |
HIA | 0.004 |
CACO-2 | -5.726 |
MDCK | 0.0000216 |
BBB | 0.058 |
PPB | 0.61585 |
VDSS | 0.765 |
FU | 0.164204 |
CYP1A2-inh | 0.097 |
CYP1A2-sub | 0.95 |
CYP2c19-inh | 0.207 |
CYP2c19-sub | 0.952 |
CYP2c9-inh | 0.052 |
CYP2c9-sub | 0.67 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.955 |
CYP3a4-inh | 0.12 |
CYP3a4-sub | 0.949 |
CL | 7.849 |
T12 | 0.109 |
hERG | 0.967 |
Ames | 0.136 |
ROA | 0.745 |
SkinSen | 0.726 |
Carcinogencity | 0.049 |
EI | 0.004 |
Respiratory | 0.377 |
NR-Aromatase | 0.608 |
Antiviral | Yes |
Prediction | 0.787477 |