Chemoinformaics analysis of Benzyl 2,6-dimethoxybenzoate


Molecular Weight 272.3 nRot 5
Heavy Atom Molecular Weight 256.172 nRig 13
Exact Molecular Weight 272.105 nRing 2
Solubility: LogS -3.508 nHRing 0
Solubility: LogP 2.823 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 1.583
Natural Product Likeliness -0.264
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.656
Pgp-sub 0
HIA 0.003
CACO-2 -4.687
MDCK 0.0000292
BBB 0.467
PPB 0.924876
VDSS 0.787
FU 0.0362946
CYP1A2-inh 0.985
CYP1A2-sub 0.933
CYP2c19-inh 0.973
CYP2c19-sub 0.434
CYP2c9-inh 0.835
CYP2c9-sub 0.861
CYP2d6-inh 0.582
CYP2d6-sub 0.888
CYP3a4-inh 0.704
CYP3a4-sub 0.588
CL 10.61
T12 0.685
hERG 0.217
Ames 0.096
ROA 0.01
SkinSen 0.413
Carcinogencity 0.583
EI 0.958
Respiratory 0.061
NR-Aromatase 0.03
Antiviral No
Prediction 0.678223