Chemoinformaics analysis of Yangambin
Molecular Weight | 446.496 | nRot | 8 |
Heavy Atom Molecular Weight | 416.256 | nRig | 21 |
Exact Molecular Weight | 446.194 | nRing | 4 |
Solubility: LogS | -4.133 | nHRing | 2 |
Solubility: LogP | 2.383 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 24 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 8 | No. of Arom Bond | 12 |
nHA | 8 | APOL | 66.4998 |
nHD | 0 | BPOL | 43.9842 |
QED | 0.606 |
Synth | 3.578 |
Natural Product Likeliness | 0.674 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0.012 |
HIA | 0.004 |
CACO-2 | -4.861 |
MDCK | 0.0000424 |
BBB | 0.102 |
PPB | 0.567359 |
VDSS | 0.632 |
FU | 0.212786 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.977 |
CYP2c19-inh | 0.056 |
CYP2c19-sub | 0.949 |
CYP2c9-inh | 0.06 |
CYP2c9-sub | 0.711 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.904 |
CYP3a4-inh | 0.57 |
CYP3a4-sub | 0.92 |
CL | 5.352 |
T12 | 0.25 |
hERG | 0.287 |
Ames | 0.112 |
ROA | 0.115 |
SkinSen | 0.752 |
Carcinogencity | 0.037 |
EI | 0.019 |
Respiratory | 0.052 |
NR-Aromatase | 0.637 |
Antiviral | Yes |
Prediction | 0.893449 |