Chemoinformaics analysis of Di-o-methylthujaplicatin methyl ether


Molecular Weight 416.47 nRot 9
Heavy Atom Molecular Weight 388.246 nRig 18
Exact Molecular Weight 416.184 nRing 3
Solubility: LogS -4.442 nHRing 1
Solubility: LogP 2.961 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 62.6942
nHD 0 BPOL 39.3738
QED 0.581
Synth 3.094
Natural Product Likeliness 1.091
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.999
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.743
MDCK 0.0000387
BBB 0.097
PPB 0.813948
VDSS 0.867
FU 0.115898
CYP1A2-inh 0.155
CYP1A2-sub 0.921
CYP2c19-inh 0.684
CYP2c19-sub 0.935
CYP2c9-inh 0.606
CYP2c9-sub 0.808
CYP2d6-inh 0.056
CYP2d6-sub 0.939
CYP3a4-inh 0.953
CYP3a4-sub 0.917
CL 9.879
T12 0.766
hERG 0.287
Ames 0.088
ROA 0.018
SkinSen 0.849
Carcinogencity 0.051
EI 0.063
Respiratory 0.11
NR-Aromatase 0.635
Antiviral Yes
Prediction 0.558829