Chemoinformaics analysis of SOPHORANONE
Molecular Weight | 460.614 | nRot | 7 |
Heavy Atom Molecular Weight | 424.326 | nRig | 21 |
Exact Molecular Weight | 460.261 | nRing | 3 |
Solubility: LogS | -4.091 | nHRing | 1 |
Solubility: LogP | 8.169 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 77.3125 |
nHD | 2 | BPOL | 38.7195 |
QED | 0.425 |
Synth | 3.701 |
Natural Product Likeliness | 1.641 |
NR-PPAR-gamma | 0.932 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.882 |
Pgp-sub | 0.037 |
HIA | 0.009 |
CACO-2 | -4.748 |
MDCK | 0.0000193 |
BBB | 0.025 |
PPB | 0.873674 |
VDSS | 5.04 |
FU | 0.129376 |
CYP1A2-inh | 0.175 |
CYP1A2-sub | 0.189 |
CYP2c19-inh | 0.917 |
CYP2c19-sub | 0.089 |
CYP2c9-inh | 0.918 |
CYP2c9-sub | 0.956 |
CYP2d6-inh | 0.397 |
CYP2d6-sub | 0.415 |
CYP3a4-inh | 0.312 |
CYP3a4-sub | 0.181 |
CL | 20.09 |
T12 | 0.052 |
hERG | 0.069 |
Ames | 0.018 |
ROA | 0.781 |
SkinSen | 0.928 |
Carcinogencity | 0.085 |
EI | 0.465 |
Respiratory | 0.864 |
NR-Aromatase | 0.549 |
Antiviral | Yes |
Prediction | 0.880095 |