Chemoinformaics analysis of Benzene, 1-methoxy-4-(1-methyl-2-propenyl)-
Molecular Weight | 162.232 | nRot | 3 |
Heavy Atom Molecular Weight | 148.12 | nRig | 7 |
Exact Molecular Weight | 162.104 | nRing | 1 |
Solubility: LogS | -4.013 | nHRing | 0 |
Solubility: LogP | 3.547 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 28.5071 |
nHD | 0 | BPOL | 15.7809 |
QED | 0.621 |
Synth | 2.417 |
Natural Product Likeliness | 0.344 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.386 |
MDCK | 0.000019 |
BBB | 0.501 |
PPB | 0.950417 |
VDSS | 1.263 |
FU | 0.0279462 |
CYP1A2-inh | 0.938 |
CYP1A2-sub | 0.959 |
CYP2c19-inh | 0.911 |
CYP2c19-sub | 0.875 |
CYP2c9-inh | 0.534 |
CYP2c9-sub | 0.872 |
CYP2d6-inh | 0.68 |
CYP2d6-sub | 0.923 |
CYP3a4-inh | 0.777 |
CYP3a4-sub | 0.598 |
CL | 5.625 |
T12 | 0.195 |
hERG | 0.022 |
Ames | 0.24 |
ROA | 0.057 |
SkinSen | 0.108 |
Carcinogencity | 0.392 |
EI | 0.916 |
Respiratory | 0.086 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.771762 |