Chemoinformaics analysis of TEUCVIN
Molecular Weight | 328.364 | nRot | 1 |
Heavy Atom Molecular Weight | 308.204 | nRig | 25 |
Exact Molecular Weight | 328.131 | nRing | 5 |
Solubility: LogS | -3.999 | nHRing | 3 |
Solubility: LogP | 3.754 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 5 | No. of Arom Bond | 5 |
nHA | 5 | APOL | 49.0759 |
nHD | 0 | BPOL | 27.0081 |
QED | 0.805 |
Synth | 5.198 |
Natural Product Likeliness | 2.246 |
NR-PPAR-gamma | 0.946 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.016 |
Pgp-sub | 0.008 |
HIA | 0.005 |
CACO-2 | -4.928 |
MDCK | 0.0000159 |
BBB | 0.262 |
PPB | 0.971451 |
VDSS | 2.983 |
FU | 0.0374636 |
CYP1A2-inh | 0.145 |
CYP1A2-sub | 0.664 |
CYP2c19-inh | 0.263 |
CYP2c19-sub | 0.352 |
CYP2c9-inh | 0.868 |
CYP2c9-sub | 0.914 |
CYP2d6-inh | 0.156 |
CYP2d6-sub | 0.695 |
CYP3a4-inh | 0.315 |
CYP3a4-sub | 0.249 |
CL | 12.31 |
T12 | 0.121 |
hERG | 0.009 |
Ames | 0.064 |
ROA | 0.993 |
SkinSen | 0.185 |
Carcinogencity | 0.767 |
EI | 0.016 |
Respiratory | 0.973 |
NR-Aromatase | 0.825 |
Antiviral | Yes |
Prediction | 0.559266 |