Chemoinformaics analysis of combretanone B
Molecular Weight | 506.724 | nRot | 6 |
Heavy Atom Molecular Weight | 456.324 | nRig | 23 |
Exact Molecular Weight | 506.361 | nRing | 5 |
Solubility: LogS | -3.436 | nHRing | 0 |
Solubility: LogP | 2.115 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | 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 | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 88.2516 |
nHD | 5 | BPOL | 51.0284 |
QED | 0.377 |
Synth | 6.074 |
Natural Product Likeliness | 3.467 |
NR-PPAR-gamma | 0.029 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.061 |
Pgp-sub | 0.019 |
HIA | 0.334 |
CACO-2 | -5.14 |
MDCK | 0.0000186 |
BBB | 0.608 |
PPB | 0.926954 |
VDSS | 0.969 |
FU | 0.057325 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.43 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.892 |
CYP2c9-inh | 0.03 |
CYP2c9-sub | 0.204 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.106 |
CYP3a4-inh | 0.461 |
CYP3a4-sub | 0.179 |
CL | 5.231 |
T12 | 0.19 |
hERG | 0.039 |
Ames | 0.063 |
ROA | 0.698 |
SkinSen | 0.034 |
Carcinogencity | 0.024 |
EI | 0.007 |
Respiratory | 0.192 |
NR-Aromatase | 0.884 |
Antiviral | Yes |
Prediction | 0.646941 |