Chemoinformaics analysis of 4-Methoxy-2,3,6-trimethylphenol


Molecular Weight 166.22 nRot 1
Heavy Atom Molecular Weight 152.108 nRig 6
Exact Molecular Weight 166.099 nRing 1
Solubility: LogS -1.013 nHRing 0
Solubility: LogP 1.617 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 2 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 2 No. of Arom Bond 6
nHA 2 APOL 27.6391
nHD 1 BPOL 15.7809
QED 0.507
Synth 3.105
Natural Product Likeliness 1.091
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.012
HIA 0.005
CACO-2 -4.211
MDCK 0.000217799
BBB 0.967
PPB 0.422012
VDSS 0.77
FU 0.56938
CYP1A2-inh 0.43
CYP1A2-sub 0.532
CYP2c19-inh 0.043
CYP2c19-sub 0.574
CYP2c9-inh 0.011
CYP2c9-sub 0.435
CYP2d6-inh 0.014
CYP2d6-sub 0.527
CYP3a4-inh 0.023
CYP3a4-sub 0.154
CL 10.15
T12 0.766
hERG 0.012
Ames 0.022
ROA 0.011
SkinSen 0.932
Carcinogencity 0.867
EI 0.992
Respiratory 0.143
NR-Aromatase 0.006
Antiviral No
Prediction 0.875447