Chemoinformaics analysis of ETHYL 4-ETHOXYBENZOATE


Molecular Weight 194.23 nRot 4
Heavy Atom Molecular Weight 180.118 nRig 7
Exact Molecular Weight 194.094 nRing 1
Solubility: LogS -3.503 nHRing 0
Solubility: LogP 3.162 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 3 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 3 No. of Arom Bond 6
nHA 3 APOL 30.1111
nHD 0 BPOL 18.3849
QED 0.69
Synth 1.327
Natural Product Likeliness -0.808
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.06
Pgp-sub 0
HIA 0.002
CACO-2 -4.372
MDCK 0.0000382
BBB 0.122
PPB 0.944699
VDSS 0.968
FU 0.0389895
CYP1A2-inh 0.97
CYP1A2-sub 0.727
CYP2c19-inh 0.838
CYP2c19-sub 0.164
CYP2c9-inh 0.583
CYP2c9-sub 0.851
CYP2d6-inh 0.158
CYP2d6-sub 0.68
CYP3a4-inh 0.07
CYP3a4-sub 0.281
CL 10.739
T12 0.571
hERG 0.21
Ames 0.011
ROA 0.016
SkinSen 0.186
Carcinogencity 0.428
EI 0.98
Respiratory 0.035
NR-Aromatase 0.023
Antiviral No
Prediction 0.711818