Chemoinformaics analysis of Dehydrokoumidine
Molecular Weight | 292.382 | nRot | 0 |
Heavy Atom Molecular Weight | 272.222 | nRig | 26 |
Exact Molecular Weight | 292.158 | nRing | 7 |
Solubility: LogS | -2.648 | nHRing | 6 |
Solubility: LogP | 3.291 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 4 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 19 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 1 | No. of Arom Bond | 10 |
nHA | 2 | APOL | 48.0679 |
nHD | 1 | BPOL | 24.0801 |
QED | 0.752 |
Synth | 5.643 |
Natural Product Likeliness | 1.653 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.192 |
Pgp-sub | 0.76 |
HIA | 0.004 |
CACO-2 | -4.739 |
MDCK | 0.0000167 |
BBB | 0.987 |
PPB | 0.935971 |
VDSS | 2.958 |
FU | 0.0611589 |
CYP1A2-inh | 0.188 |
CYP1A2-sub | 0.639 |
CYP2c19-inh | 0.266 |
CYP2c19-sub | 0.826 |
CYP2c9-inh | 0.299 |
CYP2c9-sub | 0.801 |
CYP2d6-inh | 0.069 |
CYP2d6-sub | 0.882 |
CYP3a4-inh | 0.511 |
CYP3a4-sub | 0.875 |
CL | 5.162 |
T12 | 0.094 |
hERG | 0.01 |
Ames | 0.845 |
ROA | 0.947 |
SkinSen | 0.026 |
Carcinogencity | 0.879 |
EI | 0.012 |
Respiratory | 0.969 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.620471 |