Chemoinformaics analysis of 2,6-Di-tert-butylphenol


Molecular Weight 206.329 nRot 0
Heavy Atom Molecular Weight 184.153 nRig 6
Exact Molecular Weight 206.167 nRing 1
Solubility: LogS -4.714 nHRing 0
Solubility: LogP 4.585 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 38.8514
nHD 1 BPOL 22.0706
QED 0.68
Synth 2.056
Natural Product Likeliness -0.028
NR-PPAR-gamma 0.833
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.887
Pgp-sub 0.005
HIA 0.625
CACO-2 -4.921
MDCK 0.0000151
BBB 0.294
PPB 0.991973
VDSS 5.069
FU 0.0393428
CYP1A2-inh 0.871
CYP1A2-sub 0.917
CYP2c19-inh 0.6
CYP2c19-sub 0.837
CYP2c9-inh 0.532
CYP2c9-sub 0.863
CYP2d6-inh 0.791
CYP2d6-sub 0.813
CYP3a4-inh 0.417
CYP3a4-sub 0.62
CL 5.683
T12 0.271
hERG 0.007
Ames 0.005
ROA 0.168
SkinSen 0.754
Carcinogencity 0.037
EI 0.978
Respiratory 0.659
NR-Aromatase 0.032
Antiviral Yes
Prediction 0.777731