Chemoinformaics analysis of 1-Methoxy-4-propylbenzene
Molecular Weight | 150.221 | nRot | 3 |
Heavy Atom Molecular Weight | 136.109 | nRig | 7 |
Exact Molecular Weight | 150.104 | nRing | 1 |
Solubility: LogS | -4.461 | nHRing | 0 |
Solubility: LogP | 4.947 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | 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 | 10 | 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 | 26.8371 |
nHD | 0 | BPOL | 15.7809 |
QED | 0.582 |
Synth | 1.671 |
Natural Product Likeliness | 0.082 |
NR-PPAR-gamma | 0.283 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.579 |
MDCK | 0.0000223 |
BBB | 0.273 |
PPB | 0.973004 |
VDSS | 0.927 |
FU | 0.0279737 |
CYP1A2-inh | 0.976 |
CYP1A2-sub | 0.358 |
CYP2c19-inh | 0.922 |
CYP2c19-sub | 0.079 |
CYP2c9-inh | 0.654 |
CYP2c9-sub | 0.868 |
CYP2d6-inh | 0.751 |
CYP2d6-sub | 0.201 |
CYP3a4-inh | 0.459 |
CYP3a4-sub | 0.13 |
CL | 11.01 |
T12 | 0.51 |
hERG | 0.085 |
Ames | 0.026 |
ROA | 0.016 |
SkinSen | 0.786 |
Carcinogencity | 0.165 |
EI | 0.987 |
Respiratory | 0.132 |
NR-Aromatase | 0.467 |
Antiviral | No |
Prediction | 0.91355 |