Chemoinformaics analysis of Isoswertisin
Molecular Weight | 446.408 | nRot | 4 |
Heavy Atom Molecular Weight | 424.232 | nRig | 24 |
Exact Molecular Weight | 446.121 | nRing | 4 |
Solubility: LogS | -4.018 | nHRing | 2 |
Solubility: LogP | 1.511 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 10 | No. of Arom Bond | 17 |
nHA | 10 | APOL | 59.4294 |
nHD | 6 | BPOL | 28.1466 |
QED | 0.33 |
Synth | 3.928 |
Natural Product Likeliness | 1.923 |
NR-PPAR-gamma | 0.501 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.99 |
HIA | 0.847 |
CACO-2 | -6.074 |
MDCK | 0.0000109 |
BBB | 0.042 |
PPB | 0.83105 |
VDSS | 1.069 |
FU | 0.170582 |
CYP1A2-inh | 0.078 |
CYP1A2-sub | 0.077 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.828 |
CYP2d6-inh | 0.033 |
CYP2d6-sub | 0.202 |
CYP3a4-inh | 0.045 |
CYP3a4-sub | 0.027 |
CL | 6.361 |
T12 | 0.634 |
hERG | 0.02 |
Ames | 0.764 |
ROA | 0.125 |
SkinSen | 0.288 |
Carcinogencity | 0.081 |
EI | 0.023 |
Respiratory | 0.159 |
NR-Aromatase | 0.928 |
Antiviral | Yes |
Prediction | 0.933567 |