Chemoinformaics analysis of Alpinum Isoflavone
Molecular Weight | 336.343 | nRot | 1 |
Heavy Atom Molecular Weight | 320.215 | nRig | 23 |
Exact Molecular Weight | 336.1 | nRing | 4 |
Solubility: LogS | -3.291 | nHRing | 2 |
Solubility: LogP | 4.395 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 5 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 48.0787 |
nHD | 2 | BPOL | 20.3913 |
QED | 0.7 |
Synth | 2.839 |
Natural Product Likeliness | 2.258 |
NR-PPAR-gamma | 0.983 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.028 |
Pgp-sub | 0.001 |
HIA | 0.011 |
CACO-2 | -4.698 |
MDCK | 0.0000207 |
BBB | 0.015 |
PPB | 1.00089 |
VDSS | 0.394 |
FU | 0.00964094 |
CYP1A2-inh | 0.917 |
CYP1A2-sub | 0.213 |
CYP2c19-inh | 0.91 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.88 |
CYP2c9-sub | 0.928 |
CYP2d6-inh | 0.867 |
CYP2d6-sub | 0.592 |
CYP3a4-inh | 0.658 |
CYP3a4-sub | 0.144 |
CL | 2.152 |
T12 | 0.506 |
hERG | 0.046 |
Ames | 0.055 |
ROA | 0.817 |
SkinSen | 0.812 |
Carcinogencity | 0.867 |
EI | 0.445 |
Respiratory | 0.463 |
NR-Aromatase | 0.832 |
Antiviral | Yes |
Prediction | 0.850774 |