Chemoinformaics analysis of Torosaflavone
Molecular Weight | 400.383 | nRot | 2 |
Heavy Atom Molecular Weight | 380.223 | nRig | 24 |
Exact Molecular Weight | 400.116 | nRing | 4 |
Solubility: LogS | -4.039 | nHRing | 2 |
Solubility: LogP | 2.722 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 8 | No. of Arom Bond | 17 |
nHA | 8 | APOL | 54.8219 |
nHD | 5 | BPOL | 24.4041 |
QED | 0.441 |
Synth | 3.96 |
Natural Product Likeliness | 2.11 |
NR-PPAR-gamma | 0.979 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.926 |
HIA | 0.637 |
CACO-2 | -5.304 |
MDCK | 0.000005 |
BBB | 0.009 |
PPB | 0.973703 |
VDSS | 0.751 |
FU | 0.0548839 |
CYP1A2-inh | 0.2 |
CYP1A2-sub | 0.174 |
CYP2c19-inh | 0.045 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.317 |
CYP2c9-sub | 0.886 |
CYP2d6-inh | 0.041 |
CYP2d6-sub | 0.284 |
CYP3a4-inh | 0.062 |
CYP3a4-sub | 0.116 |
CL | 6.053 |
T12 | 0.573 |
hERG | 0.046 |
Ames | 0.627 |
ROA | 0.26 |
SkinSen | 0.782 |
Carcinogencity | 0.201 |
EI | 0.351 |
Respiratory | 0.161 |
NR-Aromatase | 0.926 |
Antiviral | Yes |
Prediction | 0.945947 |