Chemoinformaics analysis of 8-Dimethylallyllisetin


Molecular Weight 450.487 nRot 5
Heavy Atom Molecular Weight 424.279 nRig 23
Exact Molecular Weight 450.168 nRing 4
Solubility: LogS -2.849 nHRing 2
Solubility: LogP 6.332 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 17
No. of Oxygen atom 7 No. of Arom Bond 20
nHA 7 APOL 66.3706
nHD 3 BPOL 32.1594
QED 0.328
Synth 3.494
Natural Product Likeliness 1.896
NR-PPAR-gamma 0.595
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.616
Pgp-sub 0.972
HIA 0.458
CACO-2 -4.907
MDCK 0.0000104
BBB 0.002
PPB 0.727562
VDSS 0.738
FU 0.285303
CYP1A2-inh 0.404
CYP1A2-sub 0.344
CYP2c19-inh 0.7
CYP2c19-sub 0.057
CYP2c9-inh 0.816
CYP2c9-sub 0.458
CYP2d6-inh 0.029
CYP2d6-sub 0.182
CYP3a4-inh 0.119
CYP3a4-sub 0.048
CL 8.732
T12 0.345
hERG 0.002
Ames 0.045
ROA 0.953
SkinSen 0.854
Carcinogencity 0.631
EI 0.263
Respiratory 0.696
NR-Aromatase 0.798
Antiviral Yes
Prediction 0.648392