Chemoinformaics analysis of NOBILETIN
Molecular Weight | 402.399 | nRot | 7 |
Heavy Atom Molecular Weight | 380.223 | nRig | 18 |
Exact Molecular Weight | 402.131 | nRing | 3 |
Solubility: LogS | -4.243 | nHRing | 1 |
Solubility: LogP | 2.888 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 0 |
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 | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | 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 | 56.1554 |
nHD | 0 | BPOL | 35.0906 |
QED | 0.594 |
Synth | 2.45 |
Natural Product Likeliness | 0.837 |
NR-PPAR-gamma | 0.024 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0 |
HIA | 0.013 |
CACO-2 | -4.518 |
MDCK | 0.0000238 |
BBB | 0.087 |
PPB | 0.685929 |
VDSS | 0.93 |
FU | 0.302073 |
CYP1A2-inh | 0.2 |
CYP1A2-sub | 0.988 |
CYP2c19-inh | 0.518 |
CYP2c19-sub | 0.904 |
CYP2c9-inh | 0.619 |
CYP2c9-sub | 0.913 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.922 |
CYP3a4-inh | 0.533 |
CYP3a4-sub | 0.846 |
CL | 4.605 |
T12 | 0.372 |
hERG | 0.331 |
Ames | 0.202 |
ROA | 0.326 |
SkinSen | 0.23 |
Carcinogencity | 0.052 |
EI | 0.043 |
Respiratory | 0.031 |
NR-Aromatase | 0.867 |
Antiviral | Yes |
Prediction | 0.890103 |