Chemoinformaics analysis of sphondin
Molecular Weight | 316.265 | nRot | 2 |
Heavy Atom Molecular Weight | 304.169 | nRig | 18 |
Exact Molecular Weight | 316.058 | nRing | 3 |
Solubility: LogS | -3.602 | nHRing | 1 |
Solubility: LogP | 2.576 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | 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 | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 40.3355 |
nHD | 4 | BPOL | 16.3785 |
QED | 0.535 |
Synth | 2.482 |
Natural Product Likeliness | 1.414 |
NR-PPAR-gamma | 0.97 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.018 |
Pgp-sub | 0.69 |
HIA | 0.156 |
CACO-2 | -5.078 |
MDCK | 0.0000102 |
BBB | 0.002 |
PPB | 0.947752 |
VDSS | 0.579 |
FU | 0.118168 |
CYP1A2-inh | 0.921 |
CYP1A2-sub | 0.841 |
CYP2c19-inh | 0.05 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.61 |
CYP2c9-sub | 0.552 |
CYP2d6-inh | 0.201 |
CYP2d6-sub | 0.329 |
CYP3a4-inh | 0.17 |
CYP3a4-sub | 0.106 |
CL | 6.622 |
T12 | 0.91 |
hERG | 0.09 |
Ames | 0.512 |
ROA | 0.05 |
SkinSen | 0.945 |
Carcinogencity | 0.092 |
EI | 0.923 |
Respiratory | 0.177 |
NR-Aromatase | 0.881 |
Antiviral | Yes |
Prediction | 0.793801 |