Chemoinformaics analysis of 5-O-Methylalloptaeroxylin
Molecular Weight | 272.3 | nRot | 1 |
Heavy Atom Molecular Weight | 256.172 | nRig | 17 |
Exact Molecular Weight | 272.105 | nRing | 3 |
Solubility: LogS | -4.128 | nHRing | 2 |
Solubility: LogP | 3.603 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 40.5967 |
nHD | 0 | BPOL | 22.1273 |
QED | 0.799 |
Synth | 2.91 |
Natural Product Likeliness | 2.483 |
NR-PPAR-gamma | 0.789 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.985 |
Pgp-sub | 0.001 |
HIA | 0.017 |
CACO-2 | -4.593 |
MDCK | 0.0000187 |
BBB | 0.079 |
PPB | 0.827177 |
VDSS | 1.06 |
FU | 0.103319 |
CYP1A2-inh | 0.932 |
CYP1A2-sub | 0.946 |
CYP2c19-inh | 0.761 |
CYP2c19-sub | 0.812 |
CYP2c9-inh | 0.657 |
CYP2c9-sub | 0.844 |
CYP2d6-inh | 0.816 |
CYP2d6-sub | 0.847 |
CYP3a4-inh | 0.643 |
CYP3a4-sub | 0.598 |
CL | 3.903 |
T12 | 0.27 |
hERG | 0.01 |
Ames | 0.414 |
ROA | 0.715 |
SkinSen | 0.36 |
Carcinogencity | 0.912 |
EI | 0.095 |
Respiratory | 0.928 |
NR-Aromatase | 0.889 |
Antiviral | Yes |
Prediction | 0.716935 |