Chemoinformaics analysis of TURPETHIC ACID C
Molecular Weight | 1049.16 | nRot | 27 |
Heavy Atom Molecular Weight | 964.492 | nRig | 31 |
Exact Molecular Weight | 1048.53 | nRing | 5 |
Solubility: LogS | -1.021 | nHRing | 5 |
Solubility: LogP | -1.024 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 156 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 72 | No. of Aromatic Carbocycles | 0 |
nHetero | 25 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 84 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 47 | 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 | 154.551 |
nHD | 14 | BPOL | 102.497 |
QED | 0.037 |
Synth | 6.195 |
Natural Product Likeliness | 1.039 |
NR-PPAR-gamma | 0.826 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.448 |
Pgp-sub | 0.407 |
HIA | 1 |
CACO-2 | -6.298 |
MDCK | 0.000273018 |
BBB | 0.309 |
PPB | 0.601303 |
VDSS | -0.2 |
FU | 0.0890001 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.006 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.487 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.042 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0 |
CL | 0.354 |
T12 | 0.096 |
hERG | 0.02 |
Ames | 0.091 |
ROA | 0.128 |
SkinSen | 0.002 |
Carcinogencity | 0.024 |
EI | 0.001 |
Respiratory | 0.008 |
NR-Aromatase | 0.911 |
Antiviral | Yes |
Prediction | 0.547332 |