Chemoinformaics analysis of Tremasperin
Molecular Weight | 650.586 | nRot | 8 |
Heavy Atom Molecular Weight | 616.314 | nRig | 31 |
Exact Molecular Weight | 650.185 | nRing | 5 |
Solubility: LogS | -3.653 | nHRing | 3 |
Solubility: LogP | 0.86 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 2 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 30 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 16 | No. of Arom Bond | 17 |
nHA | 16 | APOL | 85.603 |
nHD | 8 | BPOL | 46.261 |
QED | 0.128 |
Synth | 4.765 |
Natural Product Likeliness | 1.755 |
NR-PPAR-gamma | 0.044 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.999 |
HIA | 0.897 |
CACO-2 | -6.459 |
MDCK | 0.0000636 |
BBB | 0.106 |
PPB | 0.707019 |
VDSS | 0.481 |
FU | 0.174841 |
CYP1A2-inh | 0.048 |
CYP1A2-sub | 0.031 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.074 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.213 |
CYP2d6-inh | 0.023 |
CYP2d6-sub | 0.149 |
CYP3a4-inh | 0.038 |
CYP3a4-sub | 0.008 |
CL | 1.244 |
T12 | 0.48 |
hERG | 0.172 |
Ames | 0.769 |
ROA | 0.03 |
SkinSen | 0.099 |
Carcinogencity | 0.128 |
EI | 0.011 |
Respiratory | 0.025 |
NR-Aromatase | 0.824 |
Antiviral | Yes |
Prediction | 0.88378 |