Chemoinformaics analysis of Diisooctyl phthalate


Molecular Weight 390.564 nRot 14
Heavy Atom Molecular Weight 352.26 nRig 8
Exact Molecular Weight 390.277 nRing 1
Solubility: LogS -7.04 nHRing 0
Solubility: LogP 7.494 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 66 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 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 68.6261
nHD 0 BPOL 43.3299
QED 0.271
Synth 2.089
Natural Product Likeliness 0.027
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.968
Pgp-sub 0
HIA 0.001
CACO-2 -4.655
MDCK 0.0000183
BBB 0.013
PPB 0.976289
VDSS 1.445
FU 0.0156587
CYP1A2-inh 0.134
CYP1A2-sub 0.178
CYP2c19-inh 0.699
CYP2c19-sub 0.06
CYP2c9-inh 0.36
CYP2c9-sub 0.878
CYP2d6-inh 0.116
CYP2d6-sub 0.022
CYP3a4-inh 0.254
CYP3a4-sub 0.088
CL 9.241
T12 0.044
hERG 0.18
Ames 0.002
ROA 0.003
SkinSen 0.933
Carcinogencity 0.334
EI 0.98
Respiratory 0.052
NR-Aromatase 0.061
Antiviral Yes
Prediction 0.654236