Chemoinformaics analysis of CALACONE
Molecular Weight | 220.356 | nRot | 4 |
Heavy Atom Molecular Weight | 196.164 | nRig | 8 |
Exact Molecular Weight | 220.183 | nRing | 1 |
Solubility: LogS | -4.843 | nHRing | 0 |
Solubility: LogP | 4.541 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 41.855 |
nHD | 0 | BPOL | 24.945 |
QED | 0.646 |
Synth | 3.651 |
Natural Product Likeliness | 1.865 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.971 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.54 |
MDCK | 0.0000198 |
BBB | 0.186 |
PPB | 0.962778 |
VDSS | 1.615 |
FU | 0.0189788 |
CYP1A2-inh | 0.643 |
CYP1A2-sub | 0.84 |
CYP2c19-inh | 0.343 |
CYP2c19-sub | 0.884 |
CYP2c9-inh | 0.381 |
CYP2c9-sub | 0.332 |
CYP2d6-inh | 0.893 |
CYP2d6-sub | 0.437 |
CYP3a4-inh | 0.189 |
CYP3a4-sub | 0.498 |
CL | 3.924 |
T12 | 0.24 |
hERG | 0.014 |
Ames | 0.014 |
ROA | 0.026 |
SkinSen | 0.113 |
Carcinogencity | 0.579 |
EI | 0.21 |
Respiratory | 0.281 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.904071 |