Chemoinformaics analysis of ETHYL 2,3-DIMETHOXYBENZOATE


Molecular Weight 210.229 nRot 4
Heavy Atom Molecular Weight 196.117 nRig 7
Exact Molecular Weight 210.089 nRing 1
Solubility: LogS -2.54 nHRing 0
Solubility: LogP 2.33 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 4 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 4 No. of Arom Bond 6
nHA 4 APOL 30.9131
nHD 0 BPOL 20.1209
QED 0.712
Synth 1.592
Natural Product Likeliness -0.424
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.041
Pgp-sub 0
HIA 0.002
CACO-2 -4.453
MDCK 0.0000337
BBB 0.551
PPB 0.607184
VDSS 0.733
FU 0.189759
CYP1A2-inh 0.975
CYP1A2-sub 0.935
CYP2c19-inh 0.926
CYP2c19-sub 0.831
CYP2c9-inh 0.373
CYP2c9-sub 0.838
CYP2d6-inh 0.055
CYP2d6-sub 0.877
CYP3a4-inh 0.211
CYP3a4-sub 0.398
CL 9.227
T12 0.777
hERG 0.111
Ames 0.029
ROA 0.009
SkinSen 0.491
Carcinogencity 0.131
EI 0.967
Respiratory 0.12
NR-Aromatase 0.071
Antiviral No
Prediction 0.704674