Chemoinformaics analysis of 7-HYDROXY-6-METHOXY-3-(2-OXOCHROMEN-7-YL)OXYCHROMEN-2-ONE


Molecular Weight 352.298 nRot 3
Heavy Atom Molecular Weight 340.202 nRig 24
Exact Molecular Weight 352.058 nRing 4
Solubility: LogS -4.555 nHRing 2
Solubility: LogP 2.61 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 20
No. of Oxygen atom 7 No. of Arom Bond 22
nHA 7 APOL 45.3455
nHD 1 BPOL 20.7185
QED 0.564
Synth 2.476
Natural Product Likeliness 0.723
NR-PPAR-gamma 0.56
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.231
Pgp-sub 0.031
HIA 0.011
CACO-2 -4.868
MDCK 0.0000498
BBB 0.018
PPB 0.915599
VDSS 0.402
FU 0.0751403
CYP1A2-inh 0.931
CYP1A2-sub 0.92
CYP2c19-inh 0.616
CYP2c19-sub 0.059
CYP2c9-inh 0.545
CYP2c9-sub 0.908
CYP2d6-inh 0.5
CYP2d6-sub 0.893
CYP3a4-inh 0.669
CYP3a4-sub 0.247
CL 7.979
T12 0.732
hERG 0.109
Ames 0.026
ROA 0.573
SkinSen 0.414
Carcinogencity 0.778
EI 0.697
Respiratory 0.155
NR-Aromatase 0.842
Antiviral Yes
Prediction 0.796351