Chemoinformaics analysis of 5,8-Dihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one


Molecular Weight 310.305 nRot 0
Heavy Atom Molecular Weight 296.193 nRig 22
Exact Molecular Weight 310.084 nRing 4
Solubility: LogS -3.641 nHRing 2
Solubility: LogP 4.306 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 5 No. of Arom Bond 16
nHA 5 APOL 43.4051
nHD 2 BPOL 18.3849
QED 0.621
Synth 2.875
Natural Product Likeliness 2.392
NR-PPAR-gamma 0.979
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.06
Pgp-sub 0.002
HIA 0.02
CACO-2 -4.753
MDCK 0.0000177
BBB 0.018
PPB 0.978212
VDSS 0.526
FU 0.0522635
CYP1A2-inh 0.946
CYP1A2-sub 0.599
CYP2c19-inh 0.606
CYP2c19-sub 0.084
CYP2c9-inh 0.82
CYP2c9-sub 0.934
CYP2d6-inh 0.865
CYP2d6-sub 0.566
CYP3a4-inh 0.616
CYP3a4-sub 0.146
CL 1.901
T12 0.436
hERG 0.018
Ames 0.428
ROA 0.375
SkinSen 0.886
Carcinogencity 0.812
EI 0.802
Respiratory 0.615
NR-Aromatase 0.844
Antiviral Yes
Prediction 0.688733