Chemoinformaics analysis of Gaultherin
Molecular Weight | 474.506 | nRot | 8 |
Heavy Atom Molecular Weight | 444.266 | nRig | 19 |
Exact Molecular Weight | 474.189 | nRing | 3 |
Solubility: LogS | -4.417 | nHRing | 0 |
Solubility: LogP | 2.769 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 64 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 9 | No. of Arom Bond | 12 |
nHA | 9 | APOL | 68.9718 |
nHD | 2 | BPOL | 40.5122 |
QED | 0.556 |
Synth | 3.719 |
Natural Product Likeliness | 1.484 |
NR-PPAR-gamma | 0.479 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.197 |
Pgp-sub | 0.005 |
HIA | 0.048 |
CACO-2 | -4.744 |
MDCK | 0.000015 |
BBB | 0.039 |
PPB | 0.957717 |
VDSS | 0.617 |
FU | 0.0510554 |
CYP1A2-inh | 0.036 |
CYP1A2-sub | 0.284 |
CYP2c19-inh | 0.103 |
CYP2c19-sub | 0.797 |
CYP2c9-inh | 0.286 |
CYP2c9-sub | 0.767 |
CYP2d6-inh | 0.269 |
CYP2d6-sub | 0.663 |
CYP3a4-inh | 0.662 |
CYP3a4-sub | 0.896 |
CL | 7.314 |
T12 | 0.768 |
hERG | 0.029 |
Ames | 0.049 |
ROA | 0.081 |
SkinSen | 0.096 |
Carcinogencity | 0.049 |
EI | 0.355 |
Respiratory | 0.163 |
NR-Aromatase | 0.572 |
Antiviral | Yes |
Prediction | 0.906885 |