Chemoinformaics analysis of ROSAVIDIN
Molecular Weight | 428.434 | nRot | 7 |
Heavy Atom Molecular Weight | 400.21 | nRig | 19 |
Exact Molecular Weight | 428.168 | nRing | 3 |
Solubility: LogS | -0.81 | nHRing | 2 |
Solubility: LogP | -1.322 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 1 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 10 | No. of Arom Bond | 6 |
nHA | 10 | APOL | 60.0902 |
nHD | 6 | BPOL | 35.0338 |
QED | 0.286 |
Synth | 4.291 |
Natural Product Likeliness | 1.737 |
NR-PPAR-gamma | 0.028 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.448 |
HIA | 0.978 |
CACO-2 | -5.406 |
MDCK | 0.000181657 |
BBB | 0.444 |
PPB | 0.439074 |
VDSS | 0.336 |
FU | 0.474738 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.03 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.091 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.118 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.14 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.012 |
CL | 1.218 |
T12 | 0.344 |
hERG | 0.143 |
Ames | 0.256 |
ROA | 0.175 |
SkinSen | 0.09 |
Carcinogencity | 0.046 |
EI | 0.012 |
Respiratory | 0.041 |
NR-Aromatase | 0.077 |
Antiviral | Yes |
Prediction | 0.597091 |