Chemoinformaics analysis of 8-Desoxygartanin
Molecular Weight | 380.44 | nRot | 4 |
Heavy Atom Molecular Weight | 356.248 | nRig | 19 |
Exact Molecular Weight | 380.162 | nRing | 3 |
Solubility: LogS | -3.259 | nHRing | 1 |
Solubility: LogP | 6.173 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 14 |
No. of Oxygen atom | 5 | No. of Arom Bond | 16 |
nHA | 5 | APOL | 58.423 |
nHD | 3 | BPOL | 26.681 |
QED | 0.434 |
Synth | 3.072 |
Natural Product Likeliness | 1.846 |
NR-PPAR-gamma | 0.937 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.715 |
Pgp-sub | 0.28 |
HIA | 0.107 |
CACO-2 | -4.898 |
MDCK | 0.0000146 |
BBB | 0.011 |
PPB | 0.809084 |
VDSS | 0.905 |
FU | 0.160478 |
CYP1A2-inh | 0.566 |
CYP1A2-sub | 0.189 |
CYP2c19-inh | 0.642 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.828 |
CYP2c9-sub | 0.84 |
CYP2d6-inh | 0.132 |
CYP2d6-sub | 0.167 |
CYP3a4-inh | 0.117 |
CYP3a4-sub | 0.052 |
CL | 7.502 |
T12 | 0.375 |
hERG | 0.002 |
Ames | 0.25 |
ROA | 0.661 |
SkinSen | 0.84 |
Carcinogencity | 0.17 |
EI | 0.225 |
Respiratory | 0.357 |
NR-Aromatase | 0.892 |
Antiviral | Yes |
Prediction | 0.527754 |