Chemoinformaics analysis of 4H-1-BENZOPYRAN-4-ONE, 8-(2,5-DIHYDRO-5,5-DIMETHYL-2-OXO-3-FURANYL)-7-METHOXY-2-PHENYL-
Molecular Weight | 362.381 | nRot | 3 |
Heavy Atom Molecular Weight | 344.237 | nRig | 24 |
Exact Molecular Weight | 362.115 | nRing | 4 |
Solubility: LogS | -5.445 | nHRing | 2 |
Solubility: LogP | 4.349 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | 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 | 52.7523 |
nHD | 0 | BPOL | 25.0017 |
QED | 0.654 |
Synth | 2.692 |
Natural Product Likeliness | 0.922 |
NR-PPAR-gamma | 0.67 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 1 |
Pgp-sub | 0 |
HIA | 0.015 |
CACO-2 | -4.725 |
MDCK | 0.0000147 |
BBB | 0.007 |
PPB | 0.903918 |
VDSS | 0.492 |
FU | 0.0412193 |
CYP1A2-inh | 0.936 |
CYP1A2-sub | 0.857 |
CYP2c19-inh | 0.913 |
CYP2c19-sub | 0.081 |
CYP2c9-inh | 0.885 |
CYP2c9-sub | 0.896 |
CYP2d6-inh | 0.447 |
CYP2d6-sub | 0.816 |
CYP3a4-inh | 0.582 |
CYP3a4-sub | 0.259 |
CL | 3.688 |
T12 | 0.15 |
hERG | 0.018 |
Ames | 0.253 |
ROA | 0.605 |
SkinSen | 0.116 |
Carcinogencity | 0.823 |
EI | 0.014 |
Respiratory | 0.691 |
NR-Aromatase | 0.914 |
Antiviral | Yes |
Prediction | 0.87863 |