Chemoinformaics analysis of 2,4,6-Trimethoxyphenol


Molecular Weight 184.191 nRot 3
Heavy Atom Molecular Weight 172.095 nRig 6
Exact Molecular Weight 184.074 nRing 1
Solubility: LogS -1.799 nHRing 0
Solubility: LogP 1.202 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 13 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 26.2395
nHD 1 BPOL 17.2465
QED 0.771
Synth 1.656
Natural Product Likeliness 0.486
NR-PPAR-gamma 0.191
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.01
HIA 0.006
CACO-2 -4.613
MDCK 0.0000222
BBB 0.488
PPB 0.808524
VDSS 0.805
FU 0.15549
CYP1A2-inh 0.817
CYP1A2-sub 0.948
CYP2c19-inh 0.197
CYP2c19-sub 0.898
CYP2c9-inh 0.05
CYP2c9-sub 0.851
CYP2d6-inh 0.068
CYP2d6-sub 0.921
CYP3a4-inh 0.038
CYP3a4-sub 0.331
CL 11.852
T12 0.879
hERG 0.042
Ames 0.037
ROA 0.089
SkinSen 0.904
Carcinogencity 0.063
EI 0.979
Respiratory 0.381
NR-Aromatase 0.457
Antiviral No
Prediction 0.869314