Chemoinformaics analysis of 6-Methoxythymol isobutyrate


Molecular Weight 250.338 nRot 5
Heavy Atom Molecular Weight 228.162 nRig 7
Exact Molecular Weight 250.157 nRing 1
Solubility: LogS -4.964 nHRing 0
Solubility: LogP 4.206 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 3 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 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 42.1254
nHD 0 BPOL 26.4106
QED 0.588
Synth 2.197
Natural Product Likeliness 0.241
NR-PPAR-gamma 0.021
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.653
Pgp-sub 0.007
HIA 0.014
CACO-2 -4.675
MDCK 0.000024
BBB 0.391
PPB 0.971627
VDSS 0.424
FU 0.0363068
CYP1A2-inh 0.965
CYP1A2-sub 0.94
CYP2c19-inh 0.925
CYP2c19-sub 0.899
CYP2c9-inh 0.811
CYP2c9-sub 0.901
CYP2d6-inh 0.055
CYP2d6-sub 0.855
CYP3a4-inh 0.497
CYP3a4-sub 0.47
CL 6.035
T12 0.353
hERG 0.005
Ames 0.009
ROA 0.46
SkinSen 0.886
Carcinogencity 0.507
EI 0.785
Respiratory 0.412
NR-Aromatase 0.031
Antiviral Yes
Prediction 0.822595