Chemoinformaics analysis of (-)-Strobopinin
Molecular Weight | 270.284 | nRot | 1 |
Heavy Atom Molecular Weight | 256.172 | nRig | 18 |
Exact Molecular Weight | 270.089 | nRing | 3 |
Solubility: LogS | -3.649 | nHRing | 1 |
Solubility: LogP | 3.361 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | 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 | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 39.2631 |
nHD | 2 | BPOL | 16.6489 |
QED | 0.835 |
Synth | 2.805 |
Natural Product Likeliness | 1.74 |
NR-PPAR-gamma | 0.955 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.01 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.804 |
MDCK | 0.0000144 |
BBB | 0.138 |
PPB | 0.972897 |
VDSS | 0.392 |
FU | 0.0131526 |
CYP1A2-inh | 0.835 |
CYP1A2-sub | 0.696 |
CYP2c19-inh | 0.863 |
CYP2c19-sub | 0.214 |
CYP2c9-inh | 0.878 |
CYP2c9-sub | 0.914 |
CYP2d6-inh | 0.804 |
CYP2d6-sub | 0.523 |
CYP3a4-inh | 0.555 |
CYP3a4-sub | 0.225 |
CL | 11.682 |
T12 | 0.382 |
hERG | 0.024 |
Ames | 0.152 |
ROA | 0.818 |
SkinSen | 0.867 |
Carcinogencity | 0.46 |
EI | 0.931 |
Respiratory | 0.663 |
NR-Aromatase | 0.131 |
Antiviral | Yes |
Prediction | 0.697847 |