Chemoinformaics analysis of TANNIN
Molecular Weight | 952.692 | nRot | 11 |
Heavy Atom Molecular Weight | 920.436 | nRig | 42 |
Exact Molecular Weight | 952.118 | nRing | 6 |
Solubility: LogS | -1.447 | nHRing | 0 |
Solubility: LogP | 1.99 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 100 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 68 | No. of Aromatic Carbocycles | 5 |
nHetero | 26 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 42 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 30 |
No. of Oxygen atom | 26 | No. of Arom Bond | 30 |
nHA | 25 | APOL | 112.329 |
nHD | 15 | BPOL | 45.9906 |
QED | 0.039 |
Synth | 4.508 |
Natural Product Likeliness | 0.748 |
NR-PPAR-gamma | 0.074 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.997 |
CACO-2 | -7.084 |
MDCK | 0.00000683 |
BBB | 0.001 |
PPB | 0.850305 |
VDSS | 0.329 |
FU | 0.221594 |
CYP1A2-inh | 0.226 |
CYP1A2-sub | 0.003 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.013 |
CYP2c9-inh | 0.279 |
CYP2c9-sub | 0.006 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.04 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.015 |
CL | 7.614 |
T12 | 0.991 |
hERG | 0.005 |
Ames | 0.008 |
ROA | 0 |
SkinSen | 0.963 |
Carcinogencity | 0.001 |
EI | 0.951 |
Respiratory | 0.001 |
NR-Aromatase | 0.208 |
Antiviral | Yes |
Prediction | 0.695634 |