Chemoinformaics analysis of RAPHANUSIN-A
Molecular Weight | 159.279 | nRot | 1 |
Heavy Atom Molecular Weight | 150.207 | nRig | 7 |
Exact Molecular Weight | 159.018 | nRing | 1 |
Solubility: LogS | -1.577 | nHRing | 1 |
Solubility: LogP | 1.382 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 6 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 22.9211 |
nHD | 1 | BPOL | 13.2889 |
QED | 0.46 |
Synth | 4.322 |
Natural Product Likeliness | 0.239 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.009 |
CACO-2 | -4.723 |
MDCK | 0.0000215 |
BBB | 0.97 |
PPB | 0.447898 |
VDSS | 1.226 |
FU | 0.613562 |
CYP1A2-inh | 0.945 |
CYP1A2-sub | 0.593 |
CYP2c19-inh | 0.709 |
CYP2c19-sub | 0.651 |
CYP2c9-inh | 0.39 |
CYP2c9-sub | 0.707 |
CYP2d6-inh | 0.294 |
CYP2d6-sub | 0.445 |
CYP3a4-inh | 0.072 |
CYP3a4-sub | 0.275 |
CL | 8.365 |
T12 | 0.904 |
hERG | 0.007 |
Ames | 0.362 |
ROA | 0.581 |
SkinSen | 0.919 |
Carcinogencity | 0.56 |
EI | 0.802 |
Respiratory | 0.77 |
NR-Aromatase | 0.115 |
Antiviral | No |
Prediction | 0.939761 |