Chemoinformaics analysis of 5,7-DIHYDROXYCHROMONE


Molecular Weight 178.143 nRot 0
Heavy Atom Molecular Weight 172.095 nRig 12
Exact Molecular Weight 178.027 nRing 2
Solubility: LogS -2.65 nHRing 1
Solubility: LogP 1.315 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 22.2388
nHD 2 BPOL 8.62324
QED 0.635
Synth 2.484
Natural Product Likeliness 1.705
NR-PPAR-gamma 0.644
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.69
HIA 0.012
CACO-2 -4.776
MDCK 0.00000941
BBB 0.037
PPB 0.872031
VDSS 0.74
FU 0.241064
CYP1A2-inh 0.968
CYP1A2-sub 0.495
CYP2c19-inh 0.166
CYP2c19-sub 0.06
CYP2c9-inh 0.31
CYP2c9-sub 0.923
CYP2d6-inh 0.614
CYP2d6-sub 0.577
CYP3a4-inh 0.472
CYP3a4-sub 0.113
CL 10.349
T12 0.905
hERG 0.055
Ames 0.279
ROA 0.149
SkinSen 0.914
Carcinogencity 0.594
EI 0.982
Respiratory 0.489
NR-Aromatase 0.069
Antiviral No
Prediction 0.767815