Chemoinformaics analysis of 3-(2,2-DIMETHYLCHROMEN-6-YL)-7-HYDROXYCHROMEN-4-ONE


Molecular Weight 320.344 nRot 1
Heavy Atom Molecular Weight 304.216 nRig 6
Exact Molecular Weight 320.105 nRing 4
Solubility: LogS -0.844 nHRing 2
Solubility: LogP -0.136 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 4 No. of Arom Bond 17
nHA 4 APOL 47.2767
nHD 1 BPOL 20.3913
QED 0.372
Synth 4.1
Natural Product Likeliness 2.007
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.005
HIA 0.025
CACO-2 -4.623
MDCK 0.0000809
BBB 0.995
PPB 0.11313
VDSS 2.405
FU 0.766192
CYP1A2-inh 0.012
CYP1A2-sub 0.059
CYP2c19-inh 0.015
CYP2c19-sub 0.156
CYP2c9-inh 0.008
CYP2c9-sub 0.408
CYP2d6-inh 0.003
CYP2d6-sub 0.143
CYP3a4-inh 0.005
CYP3a4-sub 0.061
CL 2.577
T12 0.662
hERG 0.023
Ames 0.287
ROA 0.764
SkinSen 0.915
Carcinogencity 0.622
EI 0.367
Respiratory 0.926
NR-Aromatase 0.009
Antiviral Yes
Prediction 0.769094