Chemoinformaics analysis of Koumine
Molecular Weight | 306.409 | nRot | 1 |
Heavy Atom Molecular Weight | 284.233 | nRig | 26 |
Exact Molecular Weight | 306.173 | nRing | 7 |
Solubility: LogS | -3.703 | nHRing | 4 |
Solubility: LogP | 2.125 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 5 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 20 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 51.0714 |
nHD | 0 | BPOL | 26.6566 |
QED | 0.745 |
Synth | 6.65 |
Natural Product Likeliness | 2.565 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.047 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -4.847 |
MDCK | 0.0000284 |
BBB | 0.993 |
PPB | 0.570544 |
VDSS | 2.871 |
FU | 0.411938 |
CYP1A2-inh | 0.039 |
CYP1A2-sub | 0.56 |
CYP2c19-inh | 0.03 |
CYP2c19-sub | 0.978 |
CYP2c9-inh | 0.027 |
CYP2c9-sub | 0.558 |
CYP2d6-inh | 0.837 |
CYP2d6-sub | 0.911 |
CYP3a4-inh | 0.706 |
CYP3a4-sub | 0.913 |
CL | 4.046 |
T12 | 0.052 |
hERG | 0.536 |
Ames | 0.057 |
ROA | 0.779 |
SkinSen | 0.1 |
Carcinogencity | 0.48 |
EI | 0.016 |
Respiratory | 0.962 |
NR-Aromatase | 0.869 |
Antiviral | Yes |
Prediction | 0.620467 |