Chemoinformaics analysis of Di-(2-ethylhexyl)phthalate


Molecular Weight 502.78 nRot 20
Heavy Atom Molecular Weight 448.348 nRig 8
Exact Molecular Weight 502.402 nRing 1
Solubility: LogS -5.439 nHRing 0
Solubility: LogP 10.225 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 90 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 36 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 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 92.6548
nHD 0 BPOL 59.3812
QED 0.167
Synth 3.43
Natural Product Likeliness 0.233
NR-PPAR-gamma 0.021
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.97
Pgp-sub 0.004
HIA 0.001
CACO-2 -5.412
MDCK 0.0000102
BBB 0.008
PPB 0.996729
VDSS 2.539
FU 0.00683592
CYP1A2-inh 0.088
CYP1A2-sub 0.21
CYP2c19-inh 0.378
CYP2c19-sub 0.059
CYP2c9-inh 0.08
CYP2c9-sub 0.505
CYP2d6-inh 0.31
CYP2d6-sub 0.349
CYP3a4-inh 0.368
CYP3a4-sub 0.061
CL 5.015
T12 0.018
hERG 0.297
Ames 0.004
ROA 0.007
SkinSen 0.952
Carcinogencity 0.341
EI 0.817
Respiratory 0.116
NR-Aromatase 0.349
Antiviral Yes
Prediction 0.780224