Chemoinformaics analysis of Benzyl 2,5-dimethoxybenzoate
Molecular Weight | 272.3 | nRot | 5 |
Heavy Atom Molecular Weight | 256.172 | nRig | 13 |
Exact Molecular Weight | 272.105 | nRing | 2 |
Solubility: LogS | -4 | nHRing | 0 |
Solubility: LogP | 3.288 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | 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 | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 40.5967 |
nHD | 0 | BPOL | 22.1273 |
QED | 0.785 |
Synth | 1.519 |
Natural Product Likeliness | -0.493 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.88 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.692 |
MDCK | 0.0000264 |
BBB | 0.377 |
PPB | 0.962456 |
VDSS | 0.81 |
FU | 0.0355048 |
CYP1A2-inh | 0.979 |
CYP1A2-sub | 0.946 |
CYP2c19-inh | 0.977 |
CYP2c19-sub | 0.318 |
CYP2c9-inh | 0.855 |
CYP2c9-sub | 0.869 |
CYP2d6-inh | 0.634 |
CYP2d6-sub | 0.898 |
CYP3a4-inh | 0.659 |
CYP3a4-sub | 0.502 |
CL | 11.636 |
T12 | 0.689 |
hERG | 0.231 |
Ames | 0.106 |
ROA | 0.009 |
SkinSen | 0.52 |
Carcinogencity | 0.497 |
EI | 0.94 |
Respiratory | 0.056 |
NR-Aromatase | 0.029 |
Antiviral | No |
Prediction | 0.650896 |