Chemoinformaics analysis of 2,3,5,6-Tetramethylphenol


Molecular Weight 150.221 nRot 0
Heavy Atom Molecular Weight 136.109 nRig 1
Exact Molecular Weight 150.104 nRing 1
Solubility: LogS -2.635 nHRing 0
Solubility: LogP 3.155 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 26.8371
nHD 1 BPOL 14.0449
QED 0.586
Synth 2.951
Natural Product Likeliness 1.976
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.003
CACO-2 -4.213
MDCK 0.000022
BBB 0.99
PPB 0.55645
VDSS 1.098
FU 0.515102
CYP1A2-inh 0.421
CYP1A2-sub 0.701
CYP2c19-inh 0.064
CYP2c19-sub 0.424
CYP2c9-inh 0.039
CYP2c9-sub 0.701
CYP2d6-inh 0.006
CYP2d6-sub 0.287
CYP3a4-inh 0.015
CYP3a4-sub 0.17
CL 9.493
T12 0.623
hERG 0.013
Ames 0.005
ROA 0.008
SkinSen 0.627
Carcinogencity 0.58
EI 0.986
Respiratory 0.048
NR-Aromatase 0.008
Antiviral No
Prediction 0.861459