Chemoinformaics analysis of Bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propyl] maleate


Molecular Weight 608.86 nRot 10
Heavy Atom Molecular Weight 552.412 nRig 15
Exact Molecular Weight 608.408 nRing 2
Solubility: LogS -5.13 nHRing 0
Solubility: LogP 8.545 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 100 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 44 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 0
No. of Carbon atom 38 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 105.612
nHD 2 BPOL 61.3876
QED 0.16
Synth 2.913
Natural Product Likeliness 0.173
NR-PPAR-gamma 0.982
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.97
Pgp-sub 0.007
HIA 0.891
CACO-2 -6.606
MDCK 0.00000758
BBB 0.089
PPB 1.01826
VDSS 3.405
FU 0.0390651
CYP1A2-inh 0.186
CYP1A2-sub 0.499
CYP2c19-inh 0.659
CYP2c19-sub 0.176
CYP2c9-inh 0.2
CYP2c9-sub 0.174
CYP2d6-inh 0.877
CYP2d6-sub 0.073
CYP3a4-inh 0.514
CYP3a4-sub 0.917
CL 4.384
T12 0.075
hERG 0.017
Ames 0.005
ROA 0.055
SkinSen 0.959
Carcinogencity 0.008
EI 0.901
Respiratory 0.052
NR-Aromatase 0.75
Antiviral Yes
Prediction 0.803553