Chemoinformaics analysis of Cacticin
Molecular Weight | 478.406 | nRot | 5 |
Heavy Atom Molecular Weight | 456.23 | nRig | 24 |
Exact Molecular Weight | 478.111 | nRing | 4 |
Solubility: LogS | -3.973 | nHRing | 2 |
Solubility: LogP | 0.78 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 12 | No. of Arom Bond | 17 |
nHA | 12 | APOL | 61.0334 |
nHD | 7 | BPOL | 29.8826 |
QED | 0.254 |
Synth | 3.956 |
Natural Product Likeliness | 2.052 |
NR-PPAR-gamma | 0.601 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.046 |
Pgp-sub | 0.98 |
HIA | 0.601 |
CACO-2 | -6.244 |
MDCK | 0.0000108 |
BBB | 0.028 |
PPB | 0.87359 |
VDSS | 0.97 |
FU | 0.141102 |
CYP1A2-inh | 0.246 |
CYP1A2-sub | 0.093 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.071 |
CYP2c9-sub | 0.476 |
CYP2d6-inh | 0.238 |
CYP2d6-sub | 0.199 |
CYP3a4-inh | 0.103 |
CYP3a4-sub | 0.016 |
CL | 4.857 |
T12 | 0.877 |
hERG | 0.116 |
Ames | 0.787 |
ROA | 0.036 |
SkinSen | 0.514 |
Carcinogencity | 0.028 |
EI | 0.097 |
Respiratory | 0.032 |
NR-Aromatase | 0.805 |
Antiviral | Yes |
Prediction | 0.918377 |