Chemoinformaics analysis of Cajaisoflavone
Molecular Weight | 450.487 | nRot | 4 |
Heavy Atom Molecular Weight | 424.279 | nRig | 24 |
Exact Molecular Weight | 450.168 | nRing | 4 |
Solubility: LogS | -2.858 | nHRing | 2 |
Solubility: LogP | 6.154 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 66.3706 |
nHD | 3 | BPOL | 32.1594 |
QED | 0.464 |
Synth | 3.376 |
Natural Product Likeliness | 2.677 |
NR-PPAR-gamma | 0.954 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.649 |
Pgp-sub | 0.015 |
HIA | 0.152 |
CACO-2 | -4.935 |
MDCK | 0.0000152 |
BBB | 0.001 |
PPB | 0.940647 |
VDSS | 0.52 |
FU | 0.0729687 |
CYP1A2-inh | 0.304 |
CYP1A2-sub | 0.612 |
CYP2c19-inh | 0.731 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.87 |
CYP2c9-sub | 0.88 |
CYP2d6-inh | 0.739 |
CYP2d6-sub | 0.311 |
CYP3a4-inh | 0.257 |
CYP3a4-sub | 0.127 |
CL | 2.135 |
T12 | 0.149 |
hERG | 0.02 |
Ames | 0.017 |
ROA | 0.52 |
SkinSen | 0.734 |
Carcinogencity | 0.329 |
EI | 0.158 |
Respiratory | 0.49 |
NR-Aromatase | 0.875 |
Antiviral | Yes |
Prediction | 0.738716 |