Chemoinformaics analysis of 3,4,5,6-Tetradehydrospartein-2-one
Molecular Weight | 244.338 | nRot | 0 |
Heavy Atom Molecular Weight | 224.178 | nRig | 21 |
Exact Molecular Weight | 244.158 | nRing | 4 |
Solubility: LogS | -1.205 | nHRing | 4 |
Solubility: LogP | 1.459 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 41.3879 |
nHD | 0 | BPOL | 24.3521 |
QED | 0.695 |
Synth | 4.147 |
Natural Product Likeliness | 0.43 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.733 |
Pgp-sub | 0.022 |
HIA | 0.007 |
CACO-2 | -4.681 |
MDCK | 0.0000166 |
BBB | 0.973 |
PPB | 0.264045 |
VDSS | 4.298 |
FU | 0.695394 |
CYP1A2-inh | 0.048 |
CYP1A2-sub | 0.554 |
CYP2c19-inh | 0.053 |
CYP2c19-sub | 0.819 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.07 |
CYP2d6-inh | 0.931 |
CYP2d6-sub | 0.865 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.602 |
CL | 6.372 |
T12 | 0.374 |
hERG | 0.339 |
Ames | 0.261 |
ROA | 0.154 |
SkinSen | 0.452 |
Carcinogencity | 0.814 |
EI | 0.118 |
Respiratory | 0.838 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.660241 |