Chemoinformaics analysis of TAUROLIDINE
Molecular Weight | 284.363 | nRot | 2 |
Heavy Atom Molecular Weight | 268.235 | nRig | 16 |
Exact Molecular Weight | 284.061 | nRing | 2 |
Solubility: LogS | -0.313 | nHRing | 2 |
Solubility: LogP | -1.706 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 7 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 35.7667 |
nHD | 2 | BPOL | 33.9233 |
QED | 0.574 |
Synth | 4.043 |
Natural Product Likeliness | -0.527 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.012 |
HIA | 0.989 |
CACO-2 | -6.013 |
MDCK | 0.00000783 |
BBB | 0.047 |
PPB | 0.127669 |
VDSS | 1.281 |
FU | 0.866856 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.064 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.091 |
CYP2c9-inh | 0.025 |
CYP2c9-sub | 0.171 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.163 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.034 |
CL | 3.221 |
T12 | 0.314 |
hERG | 0.007 |
Ames | 0.466 |
ROA | 0.739 |
SkinSen | 0.901 |
Carcinogencity | 0.118 |
EI | 0.242 |
Respiratory | 0.927 |
NR-Aromatase | 0.001 |
Antiviral | No |
Prediction | 0.706228 |