Chemoinformaics analysis of NEORUSCOGENIN
Molecular Weight | 428.613 | nRot | 0 |
Heavy Atom Molecular Weight | 388.293 | nRig | 31 |
Exact Molecular Weight | 428.293 | nRing | 6 |
Solubility: LogS | -4.815 | nHRing | 2 |
Solubility: LogP | 3.674 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 74.9697 |
nHD | 2 | BPOL | 43.6003 |
QED | 0.554 |
Synth | 5.578 |
Natural Product Likeliness | 3.746 |
NR-PPAR-gamma | 0.035 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.01 |
CACO-2 | -4.756 |
MDCK | 0.0000553 |
BBB | 0.958 |
PPB | 0.738105 |
VDSS | 2.047 |
FU | 0.0901777 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.345 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.819 |
CYP2c9-inh | 0.075 |
CYP2c9-sub | 0.06 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.675 |
CYP3a4-inh | 0.114 |
CYP3a4-sub | 0.382 |
CL | 19.259 |
T12 | 0.038 |
hERG | 0.018 |
Ames | 0.045 |
ROA | 0.785 |
SkinSen | 0.044 |
Carcinogencity | 0.892 |
EI | 0.008 |
Respiratory | 0.913 |
NR-Aromatase | 0.028 |
Antiviral | Yes |
Prediction | 0.752962 |