Chemoinformaics analysis of Unanisoflavan
Molecular Weight | 370.445 | nRot | 5 |
Heavy Atom Molecular Weight | 344.237 | nRig | 18 |
Exact Molecular Weight | 370.178 | nRing | 3 |
Solubility: LogS | -4.576 | nHRing | 1 |
Solubility: LogP | 4.835 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | 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 | 58.0866 |
nHD | 2 | BPOL | 31.2914 |
QED | 0.768 |
Synth | 3.537 |
Natural Product Likeliness | 1.721 |
NR-PPAR-gamma | 0.869 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.92 |
Pgp-sub | 0.001 |
HIA | 0.02 |
CACO-2 | -4.781 |
MDCK | 0.0000192 |
BBB | 0.011 |
PPB | 0.999574 |
VDSS | 0.533 |
FU | 0.0120692 |
CYP1A2-inh | 0.864 |
CYP1A2-sub | 0.947 |
CYP2c19-inh | 0.813 |
CYP2c19-sub | 0.741 |
CYP2c9-inh | 0.486 |
CYP2c9-sub | 0.931 |
CYP2d6-inh | 0.881 |
CYP2d6-sub | 0.917 |
CYP3a4-inh | 0.887 |
CYP3a4-sub | 0.86 |
CL | 2.649 |
T12 | 0.337 |
hERG | 0.068 |
Ames | 0.022 |
ROA | 0.364 |
SkinSen | 0.925 |
Carcinogencity | 0.176 |
EI | 0.819 |
Respiratory | 0.58 |
NR-Aromatase | 0.885 |
Antiviral | No |
Prediction | 0.597654 |