Chemoinformaics analysis of (3E)-7-HYDROXY-8-METHOXY-3-[(4-METHOXYPHENYL)METHYLIDENE]CHROMEN-4-ONE
Molecular Weight | 312.321 | nRot | 3 |
Heavy Atom Molecular Weight | 296.193 | nRig | 19 |
Exact Molecular Weight | 312.1 | nRing | 3 |
Solubility: LogS | -3.93 | nHRing | 1 |
Solubility: LogP | 2.895 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 44.7387 |
nHD | 1 | BPOL | 22.1273 |
QED | 0.882 |
Synth | 2.401 |
Natural Product Likeliness | 0.66 |
NR-PPAR-gamma | 0.068 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.99 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.7 |
MDCK | 0.0000154 |
BBB | 0.199 |
PPB | 0.994661 |
VDSS | 0.496 |
FU | 0.0198587 |
CYP1A2-inh | 0.951 |
CYP1A2-sub | 0.876 |
CYP2c19-inh | 0.83 |
CYP2c19-sub | 0.15 |
CYP2c9-inh | 0.754 |
CYP2c9-sub | 0.884 |
CYP2d6-inh | 0.182 |
CYP2d6-sub | 0.884 |
CYP3a4-inh | 0.676 |
CYP3a4-sub | 0.526 |
CL | 9.034 |
T12 | 0.425 |
hERG | 0.062 |
Ames | 0.962 |
ROA | 0.662 |
SkinSen | 0.923 |
Carcinogencity | 0.877 |
EI | 0.332 |
Respiratory | 0.91 |
NR-Aromatase | 0.805 |
Antiviral | Yes |
Prediction | 0.791665 |