Chemoinformaics analysis of Didecyl phthalate


Molecular Weight 446.672 nRot 20
Heavy Atom Molecular Weight 400.304 nRig 8
Exact Molecular Weight 446.34 nRing 1
Solubility: LogS -7.39 nHRing 0
Solubility: LogP 9.572 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 78 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 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 80.6405
nHD 0 BPOL 51.3555
QED 0.149
Synth 1.986
Natural Product Likeliness -0.069
NR-PPAR-gamma 0.018
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.243
Pgp-sub 0.001
HIA 0.001
CACO-2 -5.017
MDCK 0.0000118
BBB 0.014
PPB 0.98789
VDSS 2.645
FU 0.010338
CYP1A2-inh 0.093
CYP1A2-sub 0.161
CYP2c19-inh 0.361
CYP2c19-sub 0.046
CYP2c9-inh 0.081
CYP2c9-sub 0.897
CYP2d6-inh 0.288
CYP2d6-sub 0.032
CYP3a4-inh 0.301
CYP3a4-sub 0.035
CL 6.674
T12 0.028
hERG 0.262
Ames 0.004
ROA 0.001
SkinSen 0.961
Carcinogencity 0.143
EI 0.987
Respiratory 0.07
NR-Aromatase 0.155
Antiviral Yes
Prediction 0.562522