Chemoinformaics analysis of Ethyl anthranilate


Molecular Weight 165.192 nRot 2
Heavy Atom Molecular Weight 154.104 nRig 7
Exact Molecular Weight 165.079 nRing 1
Solubility: LogS -2.341 nHRing 0
Solubility: LogP 2.344 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 3 APOL 25.0687
nHD 1 BPOL 13.0693
QED 0.533
Synth 1.517
Natural Product Likeliness -0.451
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.202
HIA 0.003
CACO-2 -4.383
MDCK 0.0000554
BBB 0.979
PPB 0.741323
VDSS 1.477
FU 0.301035
CYP1A2-inh 0.973
CYP1A2-sub 0.55
CYP2c19-inh 0.814
CYP2c19-sub 0.511
CYP2c9-inh 0.381
CYP2c9-sub 0.261
CYP2d6-inh 0.209
CYP2d6-sub 0.653
CYP3a4-inh 0.225
CYP3a4-sub 0.184
CL 9.354
T12 0.484
hERG 0.084
Ames 0.028
ROA 0.033
SkinSen 0.377
Carcinogencity 0.155
EI 0.992
Respiratory 0.829
NR-Aromatase 0.022
Antiviral No
Prediction 0.877342