Chemoinformaics analysis of (D,L)-Maackiain
Molecular Weight | 284.267 | nRot | 0 |
Heavy Atom Molecular Weight | 272.171 | nRig | 24 |
Exact Molecular Weight | 284.068 | nRing | 5 |
Solubility: LogS | -3.997 | nHRing | 3 |
Solubility: LogP | 2.792 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 38.7315 |
nHD | 1 | BPOL | 18.9825 |
QED | 0.806 |
Synth | 3.363 |
Natural Product Likeliness | 2.062 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.924 |
MDCK | 0.0000294 |
BBB | 0.069 |
PPB | 0.983528 |
VDSS | 1.18 |
FU | 0.0218127 |
CYP1A2-inh | 0.921 |
CYP1A2-sub | 0.72 |
CYP2c19-inh | 0.968 |
CYP2c19-sub | 0.589 |
CYP2c9-inh | 0.828 |
CYP2c9-sub | 0.921 |
CYP2d6-inh | 0.956 |
CYP2d6-sub | 0.914 |
CYP3a4-inh | 0.935 |
CYP3a4-sub | 0.488 |
CL | 17.211 |
T12 | 0.186 |
hERG | 0.037 |
Ames | 0.892 |
ROA | 0.246 |
SkinSen | 0.788 |
Carcinogencity | 0.923 |
EI | 0.411 |
Respiratory | 0.326 |
NR-Aromatase | 0.347 |
Antiviral | Yes |
Prediction | 0.821645 |