Chemoinformaics analysis of CORYMBOSIN
Molecular Weight | 358.346 | nRot | 5 |
Heavy Atom Molecular Weight | 340.202 | nRig | 18 |
Exact Molecular Weight | 358.105 | nRing | 3 |
Solubility: LogS | -4.374 | nHRing | 1 |
Solubility: LogP | 3.501 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 49.3463 |
nHD | 1 | BPOL | 27.6057 |
QED | 0.749 |
Synth | 2.296 |
Natural Product Likeliness | 0.976 |
NR-PPAR-gamma | 0.835 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.984 |
Pgp-sub | 0.005 |
HIA | 0.017 |
CACO-2 | -4.756 |
MDCK | 0.0000406 |
BBB | 0.02 |
PPB | 0.78779 |
VDSS | 0.818 |
FU | 0.191793 |
CYP1A2-inh | 0.828 |
CYP1A2-sub | 0.976 |
CYP2c19-inh | 0.586 |
CYP2c19-sub | 0.662 |
CYP2c9-inh | 0.593 |
CYP2c9-sub | 0.915 |
CYP2d6-inh | 0.181 |
CYP2d6-sub | 0.932 |
CYP3a4-inh | 0.734 |
CYP3a4-sub | 0.421 |
CL | 6.2 |
T12 | 0.538 |
hERG | 0.123 |
Ames | 0.27 |
ROA | 0.106 |
SkinSen | 0.726 |
Carcinogencity | 0.022 |
EI | 0.285 |
Respiratory | 0.455 |
NR-Aromatase | 0.834 |
Antiviral | Yes |
Prediction | 0.843083 |