Chemoinformaics analysis of Cirsimarin
Molecular Weight | 476.434 | nRot | 6 |
Heavy Atom Molecular Weight | 452.242 | nRig | 24 |
Exact Molecular Weight | 476.132 | nRing | 4 |
Solubility: LogS | -3.824 | nHRing | 2 |
Solubility: LogP | 1.512 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 11 | No. of Arom Bond | 17 |
nHA | 11 | APOL | 63.235 |
nHD | 5 | BPOL | 33.625 |
QED | 0.333 |
Synth | 3.822 |
Natural Product Likeliness | 1.717 |
NR-PPAR-gamma | 0.745 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.084 |
Pgp-sub | 0.565 |
HIA | 0.255 |
CACO-2 | -5.772 |
MDCK | 0.0000283 |
BBB | 0.148 |
PPB | 0.742816 |
VDSS | 0.8 |
FU | 0.183236 |
CYP1A2-inh | 0.074 |
CYP1A2-sub | 0.903 |
CYP2c19-inh | 0.03 |
CYP2c19-sub | 0.253 |
CYP2c9-inh | 0.027 |
CYP2c9-sub | 0.527 |
CYP2d6-inh | 0.035 |
CYP2d6-sub | 0.349 |
CYP3a4-inh | 0.056 |
CYP3a4-sub | 0.078 |
CL | 3.529 |
T12 | 0.494 |
hERG | 0.36 |
Ames | 0.672 |
ROA | 0.017 |
SkinSen | 0.31 |
Carcinogencity | 0.291 |
EI | 0.027 |
Respiratory | 0.03 |
NR-Aromatase | 0.84 |
Antiviral | Yes |
Prediction | 0.98804 |