Chemoinformaics analysis of 12-Ept teuscordonin
Molecular Weight | 404.459 | nRot | 3 |
Heavy Atom Molecular Weight | 376.235 | nRig | 26 |
Exact Molecular Weight | 404.184 | nRing | 5 |
Solubility: LogS | -4.106 | nHRing | 3 |
Solubility: LogP | 1.997 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 22 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 7 | No. of Arom Bond | 5 |
nHA | 7 | APOL | 61.0242 |
nHD | 1 | BPOL | 36.7698 |
QED | 0.611 |
Synth | 5.637 |
Natural Product Likeliness | 3.399 |
NR-PPAR-gamma | 0.943 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.548 |
Pgp-sub | 0.912 |
HIA | 0.006 |
CACO-2 | -5.161 |
MDCK | 0.0000419 |
BBB | 0.821 |
PPB | 0.803186 |
VDSS | 1.481 |
FU | 0.20451 |
CYP1A2-inh | 0.032 |
CYP1A2-sub | 0.375 |
CYP2c19-inh | 0.445 |
CYP2c19-sub | 0.436 |
CYP2c9-inh | 0.314 |
CYP2c9-sub | 0.046 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.155 |
CYP3a4-inh | 0.855 |
CYP3a4-sub | 0.457 |
CL | 7.316 |
T12 | 0.593 |
hERG | 0.251 |
Ames | 0.289 |
ROA | 0.994 |
SkinSen | 0.315 |
Carcinogencity | 0.867 |
EI | 0.218 |
Respiratory | 0.974 |
NR-Aromatase | 0.794 |
Antiviral | Yes |
Prediction | 0.618263 |