Chemoinformaics analysis of 1,3-Bis(3,4-dihydroxyphenyl)prop-2-en-1-one


Molecular Weight 272.256 nRot 3
Heavy Atom Molecular Weight 260.16 nRig 20
Exact Molecular Weight 272.068 nRing 2
Solubility: LogS -3.542 nHRing 0
Solubility: LogP 6.27 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 5 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 5 No. of Arom Bond 12
nHA 5 APOL 37.0615
nHD 4 BPOL 12.9065
QED 0.513
Synth 3.683
Natural Product Likeliness 2.17
NR-PPAR-gamma 0.929
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.719
Pgp-sub 0.489
HIA 0.023
CACO-2 -4.825
MDCK 0.0000119
BBB 0.006
PPB 0.91443
VDSS 1.183
FU 0.102355
CYP1A2-inh 0.474
CYP1A2-sub 0.658
CYP2c19-inh 0.966
CYP2c19-sub 0.097
CYP2c9-inh 0.923
CYP2c9-sub 0.948
CYP2d6-inh 0.893
CYP2d6-sub 0.42
CYP3a4-inh 0.623
CYP3a4-sub 0.177
CL 17.143
T12 0.39
hERG 0.063
Ames 0.027
ROA 0.715
SkinSen 0.933
Carcinogencity 0.07
EI 0.495
Respiratory 0.893
NR-Aromatase 0.652
Antiviral No
Prediction 0.784837