Chemoinformaics analysis of 7-Methoxymukonal
Molecular Weight | 243.262 | nRot | 2 |
Heavy Atom Molecular Weight | 230.158 | nRig | 15 |
Exact Molecular Weight | 243.09 | nRing | 3 |
Solubility: LogS | -3.183 | nHRing | 1 |
Solubility: LogP | 2.306 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 13 |
No. of Oxygen atom | 3 | No. of Arom Bond | 15 |
nHA | 3 | APOL | 35.5543 |
nHD | 3 | BPOL | 15.3477 |
QED | 0.648 |
Synth | 2.217 |
Natural Product Likeliness | 0.773 |
NR-PPAR-gamma | 0.02 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.005 |
HIA | 0.068 |
CACO-2 | -4.928 |
MDCK | 0.00000604 |
BBB | 0.259 |
PPB | 0.905555 |
VDSS | 0.559 |
FU | 0.0754854 |
CYP1A2-inh | 0.986 |
CYP1A2-sub | 0.937 |
CYP2c19-inh | 0.205 |
CYP2c19-sub | 0.146 |
CYP2c9-inh | 0.07 |
CYP2c9-sub | 0.892 |
CYP2d6-inh | 0.713 |
CYP2d6-sub | 0.932 |
CYP3a4-inh | 0.275 |
CYP3a4-sub | 0.21 |
CL | 8.512 |
T12 | 0.813 |
hERG | 0.053 |
Ames | 0.858 |
ROA | 0.313 |
SkinSen | 0.926 |
Carcinogencity | 0.556 |
EI | 0.976 |
Respiratory | 0.896 |
NR-Aromatase | 0.606 |
Antiviral | Yes |
Prediction | 0.713924 |