Chemoinformaics analysis of HONGGUANGGENIN
Molecular Weight | 464.687 | nRot | 3 |
Heavy Atom Molecular Weight | 416.303 | nRig | 26 |
Exact Molecular Weight | 464.35 | nRing | 5 |
Solubility: LogS | -4.821 | nHRing | 1 |
Solubility: LogP | 3.947 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 28 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 82.7761 |
nHD | 3 | BPOL | 51.6259 |
QED | 0.572 |
Synth | 5.298 |
Natural Product Likeliness | 2.388 |
NR-PPAR-gamma | 0.022 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.29 |
Pgp-sub | 0.025 |
HIA | 0.016 |
CACO-2 | -4.801 |
MDCK | 0.0000853 |
BBB | 0.428 |
PPB | 0.940983 |
VDSS | 1.329 |
FU | 0.031222 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.492 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.901 |
CYP2c9-inh | 0.101 |
CYP2c9-sub | 0.09 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.594 |
CYP3a4-inh | 0.056 |
CYP3a4-sub | 0.405 |
CL | 21.304 |
T12 | 0.079 |
hERG | 0.197 |
Ames | 0.05 |
ROA | 0.114 |
SkinSen | 0.914 |
Carcinogencity | 0.025 |
EI | 0.009 |
Respiratory | 0.798 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.645868 |