Chemoinformaics analysis of Afrormosin
Molecular Weight | 298.294 | nRot | 3 |
Heavy Atom Molecular Weight | 284.182 | nRig | 18 |
Exact Molecular Weight | 298.084 | nRing | 3 |
Solubility: LogS | -3.821 | nHRing | 1 |
Solubility: LogP | 3.098 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 5 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 41.7351 |
nHD | 1 | BPOL | 20.1209 |
QED | 0.804 |
Synth | 2.048 |
Natural Product Likeliness | 0.692 |
NR-PPAR-gamma | 0.062 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.012 |
Pgp-sub | 0.769 |
HIA | 0.004 |
CACO-2 | -4.69 |
MDCK | 0.0000274 |
BBB | 0.105 |
PPB | 0.940959 |
VDSS | 0.455 |
FU | 0.0543099 |
CYP1A2-inh | 0.924 |
CYP1A2-sub | 0.939 |
CYP2c19-inh | 0.816 |
CYP2c19-sub | 0.081 |
CYP2c9-inh | 0.742 |
CYP2c9-sub | 0.918 |
CYP2d6-inh | 0.808 |
CYP2d6-sub | 0.926 |
CYP3a4-inh | 0.769 |
CYP3a4-sub | 0.345 |
CL | 5.313 |
T12 | 0.6 |
hERG | 0.1 |
Ames | 0.126 |
ROA | 0.187 |
SkinSen | 0.764 |
Carcinogencity | 0.216 |
EI | 0.9 |
Respiratory | 0.523 |
NR-Aromatase | 0.683 |
Antiviral | Yes |
Prediction | 0.812642 |