Chemoinformaics analysis of THALFINE
Molecular Weight | 648.712 | nRot | 4 |
Heavy Atom Molecular Weight | 612.424 | nRig | 46 |
Exact Molecular Weight | 648.247 | nRing | 9 |
Solubility: LogS | -6.844 | nHRing | 5 |
Solubility: LogP | 6.227 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 5 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 4 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 8 | 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 | 8 | No. of Arom Bond | 29 |
nHA | 10 | APOL | 96.0806 |
nHD | 0 | BPOL | 52.8535 |
QED | 0.198 |
Synth | 5.97 |
Natural Product Likeliness | 1.827 |
NR-PPAR-gamma | 0.009 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.987 |
Pgp-sub | 0.093 |
HIA | 0.01 |
CACO-2 | -5.309 |
MDCK | 0.0000279 |
BBB | 0.027 |
PPB | 0.887201 |
VDSS | 0.515 |
FU | 0.0703295 |
CYP1A2-inh | 0.061 |
CYP1A2-sub | 0.935 |
CYP2c19-inh | 0.747 |
CYP2c19-sub | 0.945 |
CYP2c9-inh | 0.339 |
CYP2c9-sub | 0.917 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.935 |
CYP3a4-inh | 0.751 |
CYP3a4-sub | 0.955 |
CL | 9.065 |
T12 | 0.104 |
hERG | 0.969 |
Ames | 0.187 |
ROA | 0.576 |
SkinSen | 0.845 |
Carcinogencity | 0.139 |
EI | 0.007 |
Respiratory | 0.799 |
NR-Aromatase | 0.34 |
Antiviral | Yes |
Prediction | 0.914721 |