Chemoinformaics analysis of Didymin
Molecular Weight | 594.566 | nRot | 7 |
Heavy Atom Molecular Weight | 560.294 | nRig | 30 |
Exact Molecular Weight | 594.195 | nRing | 5 |
Solubility: LogS | -3.791 | nHRing | 3 |
Solubility: LogP | -0.111 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 2 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 28 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 14 | No. of Arom Bond | 12 |
nHA | 14 | APOL | 80.659 |
nHD | 7 | BPOL | 45.393 |
QED | 0.208 |
Synth | 4.692 |
Natural Product Likeliness | 1.859 |
NR-PPAR-gamma | 0.941 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.992 |
HIA | 0.939 |
CACO-2 | -6.39 |
MDCK | 0.0000974 |
BBB | 0.246 |
PPB | 0.726658 |
VDSS | 0.421 |
FU | 0.17518 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.06 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.535 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.591 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.27 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.065 |
CL | 1.401 |
T12 | 0.1 |
hERG | 0.03 |
Ames | 0.475 |
ROA | 0.082 |
SkinSen | 0.024 |
Carcinogencity | 0.888 |
EI | 0.008 |
Respiratory | 0.053 |
NR-Aromatase | 0.62 |
Antiviral | Yes |
Prediction | 0.873701 |