Chemoinformaics analysis of BETA-HEDERIN
Molecular Weight | 734.968 | nRot | 5 |
Heavy Atom Molecular Weight | 668.44 | nRig | 39 |
Exact Molecular Weight | 734.461 | nRing | 7 |
Solubility: LogS | -3.427 | nHRing | 2 |
Solubility: LogP | 4.361 | No. of Aliphatic Rings | 7 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 118 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 52 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 66 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 41 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 121.3 |
nHD | 6 | BPOL | 74.0237 |
QED | 0.173 |
Synth | 5.664 |
Natural Product Likeliness | 3.006 |
NR-PPAR-gamma | 0.934 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.023 |
Pgp-sub | 0.001 |
HIA | 0.565 |
CACO-2 | -5.447 |
MDCK | 0.0000251 |
BBB | 0.047 |
PPB | 0.963109 |
VDSS | 0.792 |
FU | 0.0643424 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.28 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.845 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.191 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.143 |
CYP3a4-inh | 0.033 |
CYP3a4-sub | 0.063 |
CL | 0.869 |
T12 | 0.013 |
hERG | 0.001 |
Ames | 0.096 |
ROA | 0.134 |
SkinSen | 0.003 |
Carcinogencity | 0.023 |
EI | 0.004 |
Respiratory | 0.904 |
NR-Aromatase | 0.818 |
Antiviral | Yes |
Prediction | 0.856921 |