Chemoinformaics analysis of Calabaxanthone
Molecular Weight | 392.451 | nRot | 3 |
Heavy Atom Molecular Weight | 368.259 | nRig | 23 |
Exact Molecular Weight | 392.162 | nRing | 4 |
Solubility: LogS | -3.197 | nHRing | 2 |
Solubility: LogP | 6.379 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 14 |
No. of Oxygen atom | 5 | No. of Arom Bond | 16 |
nHA | 5 | APOL | 60.093 |
nHD | 1 | BPOL | 30.153 |
QED | 0.48 |
Synth | 3.137 |
Natural Product Likeliness | 2.542 |
NR-PPAR-gamma | 0.968 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.995 |
Pgp-sub | 0.003 |
HIA | 0.093 |
CACO-2 | -4.75 |
MDCK | 0.0000168 |
BBB | 0.014 |
PPB | 0.865303 |
VDSS | 0.807 |
FU | 0.128156 |
CYP1A2-inh | 0.59 |
CYP1A2-sub | 0.744 |
CYP2c19-inh | 0.948 |
CYP2c19-sub | 0.23 |
CYP2c9-inh | 0.924 |
CYP2c9-sub | 0.95 |
CYP2d6-inh | 0.746 |
CYP2d6-sub | 0.706 |
CYP3a4-inh | 0.506 |
CYP3a4-sub | 0.182 |
CL | 2.117 |
T12 | 0.109 |
hERG | 0.037 |
Ames | 0.47 |
ROA | 0.559 |
SkinSen | 0.671 |
Carcinogencity | 0.877 |
EI | 0.095 |
Respiratory | 0.878 |
NR-Aromatase | 0.877 |
Antiviral | Yes |
Prediction | 0.677991 |