Chemoinformaics analysis of TURPETHIC ACID B
Molecular Weight | 1035.14 | nRot | 26 |
Heavy Atom Molecular Weight | 952.481 | nRig | 31 |
Exact Molecular Weight | 1034.51 | nRing | 5 |
Solubility: LogS | -0.822 | nHRing | 5 |
Solubility: LogP | -1.491 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 153 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 71 | No. of Aromatic Carbocycles | 0 |
nHetero | 25 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 82 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 46 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 25 | No. of Arom Bond | 0 |
nHA | 24 | APOL | 151.547 |
nHD | 14 | BPOL | 100.491 |
QED | 0.038 |
Synth | 6.184 |
Natural Product Likeliness | 1.048 |
NR-PPAR-gamma | 0.815 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.346 |
Pgp-sub | 0.473 |
HIA | 1 |
CACO-2 | -6.315 |
MDCK | 0.000340276 |
BBB | 0.323 |
PPB | 0.456591 |
VDSS | -0.197 |
FU | 0.0923966 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.006 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.422 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.044 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0 |
CL | 0.411 |
T12 | 0.106 |
hERG | 0.019 |
Ames | 0.09 |
ROA | 0.131 |
SkinSen | 0.002 |
Carcinogencity | 0.024 |
EI | 0.001 |
Respiratory | 0.007 |
NR-Aromatase | 0.909 |
Antiviral | Yes |
Prediction | 0.527423 |