Chemoinformaics analysis of DEMETHYLNOBILETIN
Molecular Weight | 388.372 | nRot | 6 |
Heavy Atom Molecular Weight | 368.212 | nRig | 18 |
Exact Molecular Weight | 388.116 | nRing | 3 |
Solubility: LogS | -4.393 | nHRing | 1 |
Solubility: LogP | 2.967 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | 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 | 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 | 8 | No. of Arom Bond | 17 |
nHA | 8 | APOL | 53.1519 |
nHD | 1 | BPOL | 31.3481 |
QED | 0.688 |
Synth | 2.46 |
Natural Product Likeliness | 1.083 |
NR-PPAR-gamma | 0.595 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0 |
HIA | 0.017 |
CACO-2 | -4.609 |
MDCK | 0.0000266 |
BBB | 0.021 |
PPB | 0.731702 |
VDSS | 0.959 |
FU | 0.26835 |
CYP1A2-inh | 0.288 |
CYP1A2-sub | 0.986 |
CYP2c19-inh | 0.397 |
CYP2c19-sub | 0.857 |
CYP2c9-inh | 0.713 |
CYP2c9-sub | 0.897 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.903 |
CYP3a4-inh | 0.436 |
CYP3a4-sub | 0.677 |
CL | 4.667 |
T12 | 0.542 |
hERG | 0.279 |
Ames | 0.284 |
ROA | 0.355 |
SkinSen | 0.391 |
Carcinogencity | 0.042 |
EI | 0.047 |
Respiratory | 0.125 |
NR-Aromatase | 0.864 |
Antiviral | Yes |
Prediction | 0.973091 |