Chemoinformaics analysis of THALICTRININE
Molecular Weight | 664.711 | nRot | 5 |
Heavy Atom Molecular Weight | 628.423 | nRig | 43 |
Exact Molecular Weight | 664.242 | nRing | 8 |
Solubility: LogS | -5.846 | nHRing | 4 |
Solubility: LogP | 5.543 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 5 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 4 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 6 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 38 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 28 |
No. of Oxygen atom | 9 | No. of Arom Bond | 29 |
nHA | 11 | APOL | 96.8825 |
nHD | 1 | BPOL | 51.9855 |
QED | 0.212 |
Synth | 5.602 |
Natural Product Likeliness | 1.488 |
NR-PPAR-gamma | 0.03 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.985 |
Pgp-sub | 0.56 |
HIA | 0.015 |
CACO-2 | -5.501 |
MDCK | 0.0000324 |
BBB | 0.027 |
PPB | 0.847504 |
VDSS | 0.458 |
FU | 0.116168 |
CYP1A2-inh | 0.051 |
CYP1A2-sub | 0.979 |
CYP2c19-inh | 0.227 |
CYP2c19-sub | 0.849 |
CYP2c9-inh | 0.293 |
CYP2c9-sub | 0.794 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.903 |
CYP3a4-inh | 0.217 |
CYP3a4-sub | 0.942 |
CL | 6.889 |
T12 | 0.232 |
hERG | 0.912 |
Ames | 0.215 |
ROA | 0.893 |
SkinSen | 0.452 |
Carcinogencity | 0.055 |
EI | 0.006 |
Respiratory | 0.694 |
NR-Aromatase | 0.552 |
Antiviral | Yes |
Prediction | 0.908691 |