Chemoinformaics analysis of 5-HYDROXY-2,2-DIMETHYL-6-(2-METHYLBUTANOYL)-10-PHENYLPYRANO[2,3-F]CHROMEN-8-ONE
Molecular Weight | 404.462 | nRot | 4 |
Heavy Atom Molecular Weight | 380.27 | nRig | 2 |
Exact Molecular Weight | 404.162 | nRing | 4 |
Solubility: LogS | -3.197 | nHRing | 2 |
Solubility: LogP | 3.535 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | 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 | 61.763 |
nHD | 1 | BPOL | 29.285 |
QED | 0.313 |
Synth | 2.131 |
Natural Product Likeliness | 0.756 |
NR-PPAR-gamma | 0.613 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.921 |
Pgp-sub | 0 |
HIA | 0.009 |
CACO-2 | -4.582 |
MDCK | 0.0000298 |
BBB | 0.999 |
PPB | 0.903363 |
VDSS | 0.582 |
FU | 0.0811497 |
CYP1A2-inh | 0.898 |
CYP1A2-sub | 0.384 |
CYP2c19-inh | 0.601 |
CYP2c19-sub | 0.479 |
CYP2c9-inh | 0.354 |
CYP2c9-sub | 0.951 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.142 |
CYP3a4-inh | 0.037 |
CYP3a4-sub | 0.092 |
CL | 3.749 |
T12 | 0.624 |
hERG | 0.032 |
Ames | 0.699 |
ROA | 0.039 |
SkinSen | 0.938 |
Carcinogencity | 0.668 |
EI | 0.98 |
Respiratory | 0.926 |
NR-Aromatase | 0.023 |
Antiviral | Yes |
Prediction | 0.63387 |