Chemoinformaics analysis of Cycloartane-3,24-dione
Molecular Weight | 440.712 | nRot | 5 |
Heavy Atom Molecular Weight | 392.328 | nRig | 24 |
Exact Molecular Weight | 440.365 | nRing | 5 |
Solubility: LogS | -5.633 | nHRing | 0 |
Solubility: LogP | 6.144 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 83.7101 |
nHD | 0 | BPOL | 49.8899 |
QED | 0.44 |
Synth | 5.346 |
Natural Product Likeliness | 2.932 |
NR-PPAR-gamma | 0.258 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.277 |
Pgp-sub | 0 |
HIA | 0.01 |
CACO-2 | -5.191 |
MDCK | 0.0000117 |
BBB | 0.138 |
PPB | 0.949384 |
VDSS | 1.344 |
FU | 0.0141605 |
CYP1A2-inh | 0.038 |
CYP1A2-sub | 0.644 |
CYP2c19-inh | 0.127 |
CYP2c19-sub | 0.967 |
CYP2c9-inh | 0.216 |
CYP2c9-sub | 0.653 |
CYP2d6-inh | 0.045 |
CYP2d6-sub | 0.73 |
CYP3a4-inh | 0.872 |
CYP3a4-sub | 0.855 |
CL | 7.05 |
T12 | 0.349 |
hERG | 0.092 |
Ames | 0.007 |
ROA | 0.407 |
SkinSen | 0.618 |
Carcinogencity | 0.275 |
EI | 0.049 |
Respiratory | 0.963 |
NR-Aromatase | 0.603 |
Antiviral | No |
Prediction | 0.758621 |