Chemoinformaics analysis of Arnebin-7
Molecular Weight | 272.3 | nRot | 3 |
Heavy Atom Molecular Weight | 256.172 | nRig | 13 |
Exact Molecular Weight | 272.105 | nRing | 2 |
Solubility: LogS | -2.988 | nHRing | 0 |
Solubility: LogP | 4.727 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 40.5967 |
nHD | 2 | BPOL | 17.7873 |
QED | 0.497 |
Synth | 2.984 |
Natural Product Likeliness | 1.637 |
NR-PPAR-gamma | 0.931 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.237 |
HIA | 0.009 |
CACO-2 | -5.017 |
MDCK | 0.0000148 |
BBB | 0.009 |
PPB | 0.991357 |
VDSS | 0.566 |
FU | 0.0354693 |
CYP1A2-inh | 0.973 |
CYP1A2-sub | 0.912 |
CYP2c19-inh | 0.121 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.574 |
CYP2c9-sub | 0.899 |
CYP2d6-inh | 0.554 |
CYP2d6-sub | 0.907 |
CYP3a4-inh | 0.072 |
CYP3a4-sub | 0.165 |
CL | 8.126 |
T12 | 0.748 |
hERG | 0.017 |
Ames | 0.809 |
ROA | 0.76 |
SkinSen | 0.966 |
Carcinogencity | 0.588 |
EI | 0.949 |
Respiratory | 0.788 |
NR-Aromatase | 0.037 |
Antiviral | No |
Prediction | 0.62533 |