Chemoinformaics analysis of butyl-2-ethylhexyl phthalate


Molecular Weight 334.456 nRot 11
Heavy Atom Molecular Weight 304.216 nRig 8
Exact Molecular Weight 334.214 nRing 1
Solubility: LogS -5.359 nHRing 0
Solubility: LogP 5.819 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 56.6118
nHD 0 BPOL 35.3042
QED 0.421
Synth 2.495
Natural Product Likeliness 0.053
NR-PPAR-gamma 0.013
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.96
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.601
MDCK 0.0000214
BBB 0.024
PPB 0.984837
VDSS 1.1
FU 0.0142752
CYP1A2-inh 0.683
CYP1A2-sub 0.371
CYP2c19-inh 0.856
CYP2c19-sub 0.064
CYP2c9-inh 0.531
CYP2c9-sub 0.284
CYP2d6-inh 0.812
CYP2d6-sub 0.116
CYP3a4-inh 0.766
CYP3a4-sub 0.111
CL 10.197
T12 0.197
hERG 0.213
Ames 0.004
ROA 0.003
SkinSen 0.901
Carcinogencity 0.467
EI 0.98
Respiratory 0.056
NR-Aromatase 0.049
Antiviral Yes
Prediction 0.655781