Chemoinformaics analysis of 2´,4´ dihydroxy-2,4,6´- trimethoxy-chalcone (Carasin)


Molecular Weight 330.336 nRot 6
Heavy Atom Molecular Weight 312.192 nRig 14
Exact Molecular Weight 330.11 nRing 2
Solubility: LogS -3.959 nHRing 0
Solubility: LogP 2.957 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 46.8743
nHD 2 BPOL 24.1337
QED 0.625
Synth 2.322
Natural Product Likeliness 0.796
NR-PPAR-gamma 0.944
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.25
Pgp-sub 0.002
HIA 0.015
CACO-2 -4.854
MDCK 0.0000189
BBB 0.044
PPB 0.991789
VDSS 0.434
FU 0.0477311
CYP1A2-inh 0.959
CYP1A2-sub 0.947
CYP2c19-inh 0.703
CYP2c19-sub 0.722
CYP2c9-inh 0.668
CYP2c9-sub 0.909
CYP2d6-inh 0.643
CYP2d6-sub 0.904
CYP3a4-inh 0.779
CYP3a4-sub 0.471
CL 10.344
T12 0.828
hERG 0.054
Ames 0.34
ROA 0.822
SkinSen 0.939
Carcinogencity 0.717
EI 0.938
Respiratory 0.892
NR-Aromatase 0.85
Antiviral Yes
Prediction 0.84678