Chemoinformaics analysis of Benzyl-2,3,5,6-tetramethoxybenzoate


Molecular Weight 332.352 nRot 7
Heavy Atom Molecular Weight 312.192 nRig 13
Exact Molecular Weight 332.126 nRing 2
Solubility: LogS -3.657 nHRing 0
Solubility: LogP 2.758 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 48.2079
nHD 0 BPOL 29.6121
QED 0.726
Synth 1.903
Natural Product Likeliness -0.049
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.968
Pgp-sub 0
HIA 0.004
CACO-2 -4.688
MDCK 0.000033
BBB 0.501
PPB 0.847062
VDSS 0.66
FU 0.0673577
CYP1A2-inh 0.769
CYP1A2-sub 0.938
CYP2c19-inh 0.936
CYP2c19-sub 0.875
CYP2c9-inh 0.738
CYP2c9-sub 0.861
CYP2d6-inh 0.132
CYP2d6-sub 0.879
CYP3a4-inh 0.762
CYP3a4-sub 0.818
CL 7.944
T12 0.71
hERG 0.296
Ames 0.066
ROA 0.013
SkinSen 0.607
Carcinogencity 0.096
EI 0.65
Respiratory 0.038
NR-Aromatase 0.363
Antiviral Yes
Prediction 0.82246