Chemoinformaics analysis of Casimiroin
Molecular Weight | 233.223 | nRot | 1 |
Heavy Atom Molecular Weight | 222.135 | nRig | 16 |
Exact Molecular Weight | 233.069 | nRing | 3 |
Solubility: LogS | -2.565 | nHRing | 2 |
Solubility: LogP | 1.367 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 5 | APOL | 31.6827 |
nHD | 0 | BPOL | 18.8213 |
QED | 0.744 |
Synth | 2.553 |
Natural Product Likeliness | 0.632 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.624 |
MDCK | 0.0000359 |
BBB | 0.971 |
PPB | 0.903808 |
VDSS | 1.062 |
FU | 0.0611937 |
CYP1A2-inh | 0.989 |
CYP1A2-sub | 0.919 |
CYP2c19-inh | 0.644 |
CYP2c19-sub | 0.847 |
CYP2c9-inh | 0.106 |
CYP2c9-sub | 0.899 |
CYP2d6-inh | 0.636 |
CYP2d6-sub | 0.906 |
CYP3a4-inh | 0.862 |
CYP3a4-sub | 0.297 |
CL | 7.056 |
T12 | 0.652 |
hERG | 0.026 |
Ames | 0.917 |
ROA | 0.038 |
SkinSen | 0.152 |
Carcinogencity | 0.96 |
EI | 0.561 |
Respiratory | 0.875 |
NR-Aromatase | 0.022 |
Antiviral | No |
Prediction | 0.607683 |