Chemoinformaics analysis of 2,4-Dihydroxychalcone


Molecular Weight 240.258 nRot 3
Heavy Atom Molecular Weight 228.162 nRig 14
Exact Molecular Weight 240.079 nRing 2
Solubility: LogS -5.808 nHRing 0
Solubility: LogP 5.292 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 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 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 3 APOL 35.4575
nHD 2 BPOL 12.9065
QED 0.669
Synth 3.012
Natural Product Likeliness 2.039
NR-PPAR-gamma 0.558
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.995
Pgp-sub 0.008
HIA 0.006
CACO-2 -4.713
MDCK 0.0000225
BBB 0.02
PPB 0.956651
VDSS 0.949
FU 0.0590651
CYP1A2-inh 0.964
CYP1A2-sub 0.461
CYP2c19-inh 0.958
CYP2c19-sub 0.17
CYP2c9-inh 0.833
CYP2c9-sub 0.924
CYP2d6-inh 0.89
CYP2d6-sub 0.833
CYP3a4-inh 0.695
CYP3a4-sub 0.19
CL 1.513
T12 0.14
hERG 0.019
Ames 0.008
ROA 0.127
SkinSen 0.686
Carcinogencity 0.242
EI 0.907
Respiratory 0.395
NR-Aromatase 0.671
Antiviral No
Prediction 0.778371