Chemoinformaics analysis of Didodecyl phthalate


Molecular Weight 502.78 nRot 24
Heavy Atom Molecular Weight 448.348 nRig 8
Exact Molecular Weight 502.402 nRing 1
Solubility: LogS -7.687 nHRing 0
Solubility: LogP 11.157 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 0.104
Synth 2.032
Natural Product Likeliness -0.061
NR-PPAR-gamma 0.016
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.009
Pgp-sub 0.001
HIA 0.001
CACO-2 -5.153
MDCK 0.00000685
BBB 0.008
PPB 1.0005
VDSS 3.265
FU 0.00811256
CYP1A2-inh 0.052
CYP1A2-sub 0.141
CYP2c19-inh 0.202
CYP2c19-sub 0.041
CYP2c9-inh 0.046
CYP2c9-sub 0.924
CYP2d6-inh 0.12
CYP2d6-sub 0.02
CYP3a4-inh 0.224
CYP3a4-sub 0.023
CL 5.939
T12 0.015
hERG 0.273
Ames 0.004
ROA 0.001
SkinSen 0.97
Carcinogencity 0.087
EI 0.986
Respiratory 0.079
NR-Aromatase 0.13
Antiviral Yes
Prediction 0.802573