Chemoinformaics analysis of 4-Ethoxybenzoic acid


Molecular Weight 166.176 nRot 3
Heavy Atom Molecular Weight 156.096 nRig 7
Exact Molecular Weight 166.063 nRing 1
Solubility: LogS -2.757 nHRing 0
Solubility: LogP 2.524 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 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 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 2 APOL 24.1039
nHD 1 BPOL 12.6361
QED 0.744
Synth 1.273
Natural Product Likeliness -0.653
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.782
MDCK 0.0000147
BBB 0.46
PPB 0.845066
VDSS 0.195
FU 0.116938
CYP1A2-inh 0.159
CYP1A2-sub 0.127
CYP2c19-inh 0.089
CYP2c19-sub 0.058
CYP2c9-inh 0.038
CYP2c9-sub 0.233
CYP2d6-inh 0.01
CYP2d6-sub 0.108
CYP3a4-inh 0.03
CYP3a4-sub 0.118
CL 3.126
T12 0.875
hERG 0.131
Ames 0.009
ROA 0.074
SkinSen 0.067
Carcinogencity 0.114
EI 0.979
Respiratory 0.05
NR-Aromatase 0.004
Antiviral No
Prediction 0.880056