Chemoinformaics analysis of combretanone A
Molecular Weight | 490.725 | nRot | 5 |
Heavy Atom Molecular Weight | 440.325 | nRig | 23 |
Exact Molecular Weight | 490.366 | nRing | 5 |
Solubility: LogS | -3.872 | nHRing | 0 |
Solubility: LogP | 3.101 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 50 | 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 | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 87.4497 |
nHD | 4 | BPOL | 51.0284 |
QED | 0.455 |
Synth | 5.924 |
Natural Product Likeliness | 3.441 |
NR-PPAR-gamma | 0.047 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.147 |
Pgp-sub | 0.012 |
HIA | 0.093 |
CACO-2 | -5.05 |
MDCK | 0.0000192 |
BBB | 0.827 |
PPB | 0.94181 |
VDSS | 1.108 |
FU | 0.0536247 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.466 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.93 |
CYP2c9-inh | 0.055 |
CYP2c9-sub | 0.721 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.22 |
CYP3a4-inh | 0.403 |
CYP3a4-sub | 0.208 |
CL | 7.512 |
T12 | 0.101 |
hERG | 0.025 |
Ames | 0.05 |
ROA | 0.463 |
SkinSen | 0.028 |
Carcinogencity | 0.035 |
EI | 0.008 |
Respiratory | 0.903 |
NR-Aromatase | 0.867 |
Antiviral | Yes |
Prediction | 0.581749 |