Chemoinformaics analysis of THALPINDIONE
Molecular Weight | 652.744 | nRot | 5 |
Heavy Atom Molecular Weight | 612.424 | nRig | 43 |
Exact Molecular Weight | 652.278 | nRing | 8 |
Solubility: LogS | -5.159 | nHRing | 4 |
Solubility: LogP | 5.28 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 88 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 4 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 8 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 38 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 24 |
No. of Oxygen atom | 8 | No. of Arom Bond | 24 |
nHA | 9 | APOL | 98.7477 |
nHD | 1 | BPOL | 54.8323 |
QED | 0.246 |
Synth | 6.156 |
Natural Product Likeliness | 1.96 |
NR-PPAR-gamma | 0.155 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.871 |
Pgp-sub | 0.832 |
HIA | 0.015 |
CACO-2 | -5.079 |
MDCK | 0.0000284 |
BBB | 0.208 |
PPB | 0.899496 |
VDSS | 0.718 |
FU | 0.100955 |
CYP1A2-inh | 0.04 |
CYP1A2-sub | 0.955 |
CYP2c19-inh | 0.157 |
CYP2c19-sub | 0.947 |
CYP2c9-inh | 0.1 |
CYP2c9-sub | 0.835 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.926 |
CYP3a4-inh | 0.244 |
CYP3a4-sub | 0.95 |
CL | 5.533 |
T12 | 0.269 |
hERG | 0.945 |
Ames | 0.077 |
ROA | 0.668 |
SkinSen | 0.801 |
Carcinogencity | 0.029 |
EI | 0.004 |
Respiratory | 0.654 |
NR-Aromatase | 0.402 |
Antiviral | Yes |
Prediction | 0.932968 |