Chemoinformaics analysis of Cronaburmine
Molecular Weight | 323.389 | nRot | 1 |
Heavy Atom Molecular Weight | 298.189 | nRig | 20 |
Exact Molecular Weight | 323.173 | nRing | 3 |
Solubility: LogS | -1.975 | nHRing | 3 |
Solubility: LogP | 1.097 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 17 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 50.1698 |
nHD | 1 | BPOL | 31.9982 |
QED | 0.566 |
Synth | 5.07 |
Natural Product Likeliness | 2.199 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.019 |
HIA | 0.489 |
CACO-2 | -4.849 |
MDCK | 0.000173912 |
BBB | 0.301 |
PPB | 0.269093 |
VDSS | 0.991 |
FU | 0.736617 |
CYP1A2-inh | 0.04 |
CYP1A2-sub | 0.099 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.64 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.119 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.276 |
CYP3a4-inh | 0.091 |
CYP3a4-sub | 0.402 |
CL | 14.198 |
T12 | 0.277 |
hERG | 0.016 |
Ames | 0.008 |
ROA | 0.604 |
SkinSen | 0.036 |
Carcinogencity | 0.937 |
EI | 0.012 |
Respiratory | 0.917 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.852191 |