Chemoinformaics analysis of TREMULACIN
Molecular Weight | 528.51 | nRot | 8 |
Heavy Atom Molecular Weight | 500.286 | nRig | 27 |
Exact Molecular Weight | 528.163 | nRing | 4 |
Solubility: LogS | -3.324 | nHRing | 1 |
Solubility: LogP | 1.887 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 27 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 11 | No. of Arom Bond | 12 |
nHA | 11 | APOL | 72.5822 |
nHD | 4 | BPOL | 37.6378 |
QED | 0.213 |
Synth | 4.228 |
Natural Product Likeliness | 1.753 |
NR-PPAR-gamma | 0.041 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.02 |
HIA | 0.881 |
CACO-2 | -5.903 |
MDCK | 0.0000615 |
BBB | 0.508 |
PPB | 0.893975 |
VDSS | 0.882 |
FU | 0.0683958 |
CYP1A2-inh | 0.032 |
CYP1A2-sub | 0.093 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.209 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.126 |
CYP2d6-inh | 0.07 |
CYP2d6-sub | 0.11 |
CYP3a4-inh | 0.142 |
CYP3a4-sub | 0.334 |
CL | 1.596 |
T12 | 0.66 |
hERG | 0.006 |
Ames | 0.363 |
ROA | 0.135 |
SkinSen | 0.03 |
Carcinogencity | 0.316 |
EI | 0.012 |
Respiratory | 0.005 |
NR-Aromatase | 0.768 |
Antiviral | Yes |
Prediction | 0.922874 |