Chemoinformaics analysis of 5-methoxy-8,8-dimethyl-4-oxopyrano[2,3-h]chromene-2-carboxylic acid


Molecular Weight 302.282 nRot 2
Heavy Atom Molecular Weight 288.17 nRig 18
Exact Molecular Weight 302.079 nRing 3
Solubility: LogS -3.388 nHRing 2
Solubility: LogP 3.281 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 6 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 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 6 No. of Arom Bond 11
nHA 5 APOL 40.8671
nHD 1 BPOL 20.9889
QED 0.918
Synth 2.887
Natural Product Likeliness 2.102
NR-PPAR-gamma 0.918
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.052
Pgp-sub 0.001
HIA 0.216
CACO-2 -4.645
MDCK 0.0000161
BBB 0.053
PPB 0.759512
VDSS 0.952
FU 0.14562
CYP1A2-inh 0.151
CYP1A2-sub 0.842
CYP2c19-inh 0.043
CYP2c19-sub 0.073
CYP2c9-inh 0.363
CYP2c9-sub 0.416
CYP2d6-inh 0.278
CYP2d6-sub 0.153
CYP3a4-inh 0.038
CYP3a4-sub 0.102
CL 2.198
T12 0.828
hERG 0.009
Ames 0.091
ROA 0.958
SkinSen 0.357
Carcinogencity 0.922
EI 0.081
Respiratory 0.924
NR-Aromatase 0.357
Antiviral Yes
Prediction 0.762201