Chemoinformaics analysis of THESPESONE
Molecular Weight | 258.273 | nRot | 0 |
Heavy Atom Molecular Weight | 244.161 | nRig | 18 |
Exact Molecular Weight | 258.089 | nRing | 3 |
Solubility: LogS | -5.072 | nHRing | 1 |
Solubility: LogP | 2.706 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 37.5931 |
nHD | 1 | BPOL | 17.5169 |
QED | 0.528 |
Synth | 3.866 |
Natural Product Likeliness | 1.309 |
NR-PPAR-gamma | 0.035 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.091 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -4.789 |
MDCK | 0.0000255 |
BBB | 0.101 |
PPB | 0.97785 |
VDSS | 0.751 |
FU | 0.0090066 |
CYP1A2-inh | 0.949 |
CYP1A2-sub | 0.833 |
CYP2c19-inh | 0.266 |
CYP2c19-sub | 0.718 |
CYP2c9-inh | 0.534 |
CYP2c9-sub | 0.292 |
CYP2d6-inh | 0.324 |
CYP2d6-sub | 0.344 |
CYP3a4-inh | 0.636 |
CYP3a4-sub | 0.279 |
CL | 1.583 |
T12 | 0.071 |
hERG | 0.016 |
Ames | 0.815 |
ROA | 0.276 |
SkinSen | 0.173 |
Carcinogencity | 0.625 |
EI | 0.126 |
Respiratory | 0.355 |
NR-Aromatase | 0.423 |
Antiviral | Yes |
Prediction | 0.683986 |