Chemoinformaics analysis of diEthyl Ester (CAS) Ethyl phthalate


Molecular Weight 280.276 nRot 6
Heavy Atom Molecular Weight 264.148 nRig 9
Exact Molecular Weight 280.095 nRing 1
Solubility: LogS -2.452 nHRing 0
Solubility: LogP 2.315 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 6 APOL 38.8607
nHD 0 BPOL 23.8633
QED 0.581
Synth 1.752
Natural Product Likeliness -0.503
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.119
Pgp-sub 0
HIA 0.002
CACO-2 -4.462
MDCK 0.0000476
BBB 0.254
PPB 0.567018
VDSS 0.452
FU 0.156189
CYP1A2-inh 0.987
CYP1A2-sub 0.135
CYP2c19-inh 0.959
CYP2c19-sub 0.079
CYP2c9-inh 0.871
CYP2c9-sub 0.087
CYP2d6-inh 0.237
CYP2d6-sub 0.117
CYP3a4-inh 0.193
CYP3a4-sub 0.18
CL 12.326
T12 0.785
hERG 0.049
Ames 0.017
ROA 0.002
SkinSen 0.512
Carcinogencity 0.071
EI 0.986
Respiratory 0.014
NR-Aromatase 0.015
Antiviral Yes
Prediction 0.799192