Chemoinformaics analysis of Miscandenin
Molecular Weight | 274.272 | nRot | 0 |
Heavy Atom Molecular Weight | 260.16 | nRig | 22 |
Exact Molecular Weight | 274.084 | nRing | 4 |
Solubility: LogS | -2.487 | nHRing | 3 |
Solubility: LogP | 0.981 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 38.3951 |
nHD | 0 | BPOL | 20.9889 |
QED | 0.494 |
Synth | 5.184 |
Natural Product Likeliness | 3.074 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.063 |
CACO-2 | -5.048 |
MDCK | 0.0000132 |
BBB | 0.93 |
PPB | 0.409028 |
VDSS | 1.593 |
FU | 0.512016 |
CYP1A2-inh | 0.74 |
CYP1A2-sub | 0.108 |
CYP2c19-inh | 0.447 |
CYP2c19-sub | 0.3 |
CYP2c9-inh | 0.596 |
CYP2c9-sub | 0.033 |
CYP2d6-inh | 0.516 |
CYP2d6-sub | 0.071 |
CYP3a4-inh | 0.825 |
CYP3a4-sub | 0.288 |
CL | 7.434 |
T12 | 0.851 |
hERG | 0.076 |
Ames | 0.031 |
ROA | 0.962 |
SkinSen | 0.743 |
Carcinogencity | 0.995 |
EI | 0.251 |
Respiratory | 0.971 |
NR-Aromatase | 0.217 |
Antiviral | Yes |
Prediction | 0.789963 |