Chemoinformaics analysis of Trihydroxy-4h-chromen-one


Molecular Weight 196.158 nRot 0
Heavy Atom Molecular Weight 188.094 nRig 12
Exact Molecular Weight 196.037 nRing 2
Solubility: LogS -1.817 nHRing 1
Solubility: LogP 0.659 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 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 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 5 APOL 24.3743
nHD 3 BPOL 10.6297
QED 0.468
Synth 3.341
Natural Product Likeliness 1.151
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.08
HIA 0.013
CACO-2 -5.423
MDCK 0.0000878
BBB 0.977
PPB 0.460899
VDSS 1.611
FU 0.608064
CYP1A2-inh 0.039
CYP1A2-sub 0.135
CYP2c19-inh 0.032
CYP2c19-sub 0.645
CYP2c9-inh 0.005
CYP2c9-sub 0.161
CYP2d6-inh 0.008
CYP2d6-sub 0.279
CYP3a4-inh 0.003
CYP3a4-sub 0.154
CL 1.964
T12 0.908
hERG 0.006
Ames 0.368
ROA 0.546
SkinSen 0.712
Carcinogencity 0.444
EI 0.827
Respiratory 0.73
NR-Aromatase 0.027
Antiviral No
Prediction 0.884172