Chemoinformaics analysis of Swerchirin
Molecular Weight | 288.255 | nRot | 2 |
Heavy Atom Molecular Weight | 276.159 | nRig | 17 |
Exact Molecular Weight | 288.063 | nRing | 3 |
Solubility: LogS | -3.732 | nHRing | 1 |
Solubility: LogP | 3.034 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | 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 | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 14 |
No. of Oxygen atom | 6 | No. of Arom Bond | 16 |
nHA | 6 | APOL | 37.8635 |
nHD | 2 | BPOL | 18.1145 |
QED | 0.704 |
Synth | 2.353 |
Natural Product Likeliness | 1.382 |
NR-PPAR-gamma | 0.958 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.062 |
Pgp-sub | 0.005 |
HIA | 0.031 |
CACO-2 | -4.896 |
MDCK | 0.000015 |
BBB | 0.01 |
PPB | 0.873502 |
VDSS | 0.959 |
FU | 0.141791 |
CYP1A2-inh | 0.973 |
CYP1A2-sub | 0.964 |
CYP2c19-inh | 0.337 |
CYP2c19-sub | 0.107 |
CYP2c9-inh | 0.67 |
CYP2c9-sub | 0.934 |
CYP2d6-inh | 0.589 |
CYP2d6-sub | 0.874 |
CYP3a4-inh | 0.311 |
CYP3a4-sub | 0.169 |
CL | 5.548 |
T12 | 0.652 |
hERG | 0.006 |
Ames | 0.715 |
ROA | 0.211 |
SkinSen | 0.647 |
Carcinogencity | 0.11 |
EI | 0.903 |
Respiratory | 0.406 |
NR-Aromatase | 0.826 |
Antiviral | Yes |
Prediction | 0.689321 |