Chemoinformaics analysis of Adipic acid monoethyl ester


Molecular Weight 174.196 nRot 6
Heavy Atom Molecular Weight 160.084 nRig 2
Exact Molecular Weight 174.089 nRing 0
Solubility: LogS -0.581 nHRing 0
Solubility: LogP 0.978 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
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 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 25.9031
nHD 1 BPOL 17.5169
QED 0.485
Synth 1.639
Natural Product Likeliness 0.331
NR-PPAR-gamma 0.871
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.02
Pgp-sub 0.001
HIA 0.003
CACO-2 -5.323
MDCK 0.000386269
BBB 0.689
PPB 0.493362
VDSS 0.232
FU 0.587798
CYP1A2-inh 0.034
CYP1A2-sub 0.105
CYP2c19-inh 0.026
CYP2c19-sub 0.066
CYP2c9-inh 0.013
CYP2c9-sub 0.955
CYP2d6-inh 0.018
CYP2d6-sub 0.206
CYP3a4-inh 0.011
CYP3a4-sub 0.062
CL 8.638
T12 0.893
hERG 0.008
Ames 0.011
ROA 0.006
SkinSen 0.211
Carcinogencity 0.137
EI 0.967
Respiratory 0.035
NR-Aromatase 0.01
Antiviral No
Prediction 0.933297