Chemoinformaics analysis of 4-methoxy
Molecular Weight | 748.996 | nRot | 7 |
Heavy Atom Molecular Weight | 676.42 | nRig | 28 |
Exact Molecular Weight | 748.509 | nRing | 3 |
Solubility: LogS | -2.956 | nHRing | 3 |
Solubility: LogP | 3.117 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 124 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 52 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 72 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 38 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 12 | No. of Arom Bond | 0 |
nHA | 14 | APOL | 123.293 |
nHD | 5 | BPOL | 86.9349 |
QED | 0.238 |
Synth | 6.133 |
Natural Product Likeliness | 1.852 |
NR-PPAR-gamma | 0.006 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.983 |
HIA | 0.225 |
CACO-2 | -5.385 |
MDCK | 0.000166496 |
BBB | 0.015 |
PPB | 0.25497 |
VDSS | 0.484 |
FU | 0.543185 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.057 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.984 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.047 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.606 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.908 |
CL | 7.928 |
T12 | 0.104 |
hERG | 0.098 |
Ames | 0.048 |
ROA | 0.069 |
SkinSen | 0.01 |
Carcinogencity | 0.02 |
EI | 0.003 |
Respiratory | 0.211 |
NR-Aromatase | 0.001 |
Antiviral | Yes |
Prediction | 0.69197 |