Chemoinformaics analysis of Tanghinin
Molecular Weight | 590.71 | nRot | 5 |
Heavy Atom Molecular Weight | 544.342 | nRig | 34 |
Exact Molecular Weight | 590.309 | nRing | 7 |
Solubility: LogS | -4.328 | nHRing | 3 |
Solubility: LogP | 2.765 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 88 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 32 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 92.1325 |
nHD | 2 | BPOL | 58.2995 |
QED | 0.264 |
Synth | 6.035 |
Natural Product Likeliness | 2.971 |
NR-PPAR-gamma | 0.691 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.596 |
Pgp-sub | 0.154 |
HIA | 0.824 |
CACO-2 | -5.235 |
MDCK | 0.0000545 |
BBB | 0.616 |
PPB | 0.930223 |
VDSS | 1.335 |
FU | 0.0706636 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.783 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.5 |
CYP2c9-inh | 0.044 |
CYP2c9-sub | 0.043 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.21 |
CYP3a4-inh | 0.131 |
CYP3a4-sub | 0.484 |
CL | 10.297 |
T12 | 0.031 |
hERG | 0.771 |
Ames | 0.022 |
ROA | 0.985 |
SkinSen | 0.049 |
Carcinogencity | 0.248 |
EI | 0.004 |
Respiratory | 0.972 |
NR-Aromatase | 0.915 |
Antiviral | Yes |
Prediction | 0.832785 |