Chemoinformaics analysis of 5,10-DIMETHOXY-2,2-DIMETHYLPYRANO[3,2-G]CHROMEN-8-ONE


Molecular Weight 288.299 nRot 2
Heavy Atom Molecular Weight 272.171 nRig 12
Exact Molecular Weight 288.1 nRing 3
Solubility: LogS -3.522 nHRing 2
Solubility: LogP 3.463 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 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 5 No. of Arom Bond 11
nHA 5 APOL 41.3987
nHD 0 BPOL 23.8633
QED 0.737
Synth 2.773
Natural Product Likeliness 2.036
NR-PPAR-gamma 0.922
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.254
Pgp-sub 0
HIA 0.011
CACO-2 -4.595
MDCK 0.0000273
BBB 0.198
PPB 0.969477
VDSS 0.944
FU 0.0252792
CYP1A2-inh 0.941
CYP1A2-sub 0.755
CYP2c19-inh 0.751
CYP2c19-sub 0.452
CYP2c9-inh 0.578
CYP2c9-sub 0.884
CYP2d6-inh 0.825
CYP2d6-sub 0.456
CYP3a4-inh 0.314
CYP3a4-sub 0.295
CL 3.406
T12 0.625
hERG 0.026
Ames 0.016
ROA 0.863
SkinSen 0.271
Carcinogencity 0.863
EI 0.352
Respiratory 0.796
NR-Aromatase 0.24
Antiviral Yes
Prediction 0.793884