Chemoinformaics analysis of cassumunin C
Molecular Weight | 558.627 | nRot | 13 |
Heavy Atom Molecular Weight | 524.355 | nRig | 23 |
Exact Molecular Weight | 558.225 | nRing | 3 |
Solubility: LogS | -5.48 | nHRing | 0 |
Solubility: LogP | 4.213 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 3 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 33 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 8 | No. of Arom Bond | 18 |
nHA | 8 | APOL | 84.197 |
nHD | 2 | BPOL | 42.789 |
QED | 0.147 |
Synth | 3.542 |
Natural Product Likeliness | 0.839 |
NR-PPAR-gamma | 0.973 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.991 |
Pgp-sub | 0.019 |
HIA | 0.869 |
CACO-2 | -5.014 |
MDCK | 0.0000143 |
BBB | 0.001 |
PPB | 0.973414 |
VDSS | 0.237 |
FU | 0.00534897 |
CYP1A2-inh | 0.06 |
CYP1A2-sub | 0.95 |
CYP2c19-inh | 0.52 |
CYP2c19-sub | 0.869 |
CYP2c9-inh | 0.812 |
CYP2c9-sub | 0.932 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.91 |
CYP3a4-inh | 0.832 |
CYP3a4-sub | 0.923 |
CL | 7.744 |
T12 | 0.795 |
hERG | 0.256 |
Ames | 0.073 |
ROA | 0.612 |
SkinSen | 0.923 |
Carcinogencity | 0.098 |
EI | 0.059 |
Respiratory | 0.961 |
NR-Aromatase | 0.74 |
Antiviral | Yes |
Prediction | 0.845063 |