Chemoinformaics analysis of Di-n-octyl phthalate


Molecular Weight 390.564 nRot 16
Heavy Atom Molecular Weight 352.26 nRig 8
Exact Molecular Weight 390.277 nRing 1
Solubility: LogS -7.075 nHRing 0
Solubility: LogP 7.988 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 0.232
Synth 1.954
Natural Product Likeliness -0.078
NR-PPAR-gamma 0.022
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.889
Pgp-sub 0.001
HIA 0.001
CACO-2 -4.843
MDCK 0.0000169
BBB 0.019
PPB 0.984569
VDSS 2.03
FU 0.0132877
CYP1A2-inh 0.213
CYP1A2-sub 0.183
CYP2c19-inh 0.579
CYP2c19-sub 0.051
CYP2c9-inh 0.151
CYP2c9-sub 0.816
CYP2d6-inh 0.491
CYP2d6-sub 0.048
CYP3a4-inh 0.418
CYP3a4-sub 0.053
CL 7.99
T12 0.054
hERG 0.254
Ames 0.004
ROA 0.002
SkinSen 0.948
Carcinogencity 0.237
EI 0.987
Respiratory 0.053
NR-Aromatase 0.171
Antiviral Yes
Prediction 0.732705