Chemoinformaics analysis of 5-desgalloylstachyurin
Molecular Weight | 784.544 | nRot | 1 |
Heavy Atom Molecular Weight | 760.352 | nRig | 47 |
Exact Molecular Weight | 784.076 | nRing | 8 |
Solubility: LogS | -3.609 | nHRing | 4 |
Solubility: LogP | 0.935 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 56 | No. of Aromatic Carbocycles | 4 |
nHetero | 22 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 34 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 22 | No. of Arom Bond | 24 |
nHA | 22 | APOL | 90.427 |
nHD | 14 | BPOL | 34.493 |
QED | 0.07 |
Synth | 6.559 |
Natural Product Likeliness | 1.118 |
NR-PPAR-gamma | 0.051 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.163 |
Pgp-sub | 0.001 |
HIA | 1 |
CACO-2 | -7.079 |
MDCK | 0.00000406 |
BBB | 0 |
PPB | 0.86686 |
VDSS | 0.483 |
FU | 0.381776 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.005 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.023 |
CYP2c9-inh | 0.144 |
CYP2c9-sub | 0.02 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.069 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.002 |
CL | 6.388 |
T12 | 0.95 |
hERG | 0.015 |
Ames | 0.08 |
ROA | 0 |
SkinSen | 0.921 |
Carcinogencity | 0.003 |
EI | 0.895 |
Respiratory | 0.001 |
NR-Aromatase | 0.047 |
Antiviral | Yes |
Prediction | 0.77771 |