Chemoinformaics analysis of Traxillagenin
Molecular Weight | 402.443 | nRot | 8 |
Heavy Atom Molecular Weight | 376.235 | nRig | 18 |
Exact Molecular Weight | 402.168 | nRing | 3 |
Solubility: LogS | -4.386 | nHRing | 1 |
Solubility: LogP | 2.794 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 59.6906 |
nHD | 1 | BPOL | 35.6314 |
QED | 0.68 |
Synth | 3.172 |
Natural Product Likeliness | 1.392 |
NR-PPAR-gamma | 0.023 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.952 |
Pgp-sub | 0.002 |
HIA | 0.003 |
CACO-2 | -4.731 |
MDCK | 0.000026 |
BBB | 0.067 |
PPB | 0.912408 |
VDSS | 0.659 |
FU | 0.0802325 |
CYP1A2-inh | 0.398 |
CYP1A2-sub | 0.829 |
CYP2c19-inh | 0.745 |
CYP2c19-sub | 0.895 |
CYP2c9-inh | 0.812 |
CYP2c9-sub | 0.76 |
CYP2d6-inh | 0.202 |
CYP2d6-sub | 0.914 |
CYP3a4-inh | 0.937 |
CYP3a4-sub | 0.901 |
CL | 11.702 |
T12 | 0.827 |
hERG | 0.246 |
Ames | 0.049 |
ROA | 0.037 |
SkinSen | 0.913 |
Carcinogencity | 0.083 |
EI | 0.143 |
Respiratory | 0.504 |
NR-Aromatase | 0.669 |
Antiviral | No |
Prediction | 0.597782 |