Chemoinformaics analysis of 6-METHOXY-8,8-DIMETHYLPYRANO[2,3-F]CHROMEN-2-ONE


Molecular Weight 258.273 nRot 1
Heavy Atom Molecular Weight 244.161 nRig 23
Exact Molecular Weight 258.089 nRing 3
Solubility: LogS -4.041 nHRing 2
Solubility: LogP 1.687 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 4 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 15 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 37.5931
nHD 0 BPOL 20.1209
QED 0.316
Synth 6.522
Natural Product Likeliness 3.237
NR-PPAR-gamma 0.361
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.99
Pgp-sub 0.981
HIA 0.192
CACO-2 -5.098
MDCK 0.0000285
BBB 0.944
PPB 0.599516
VDSS 1.871
FU 0.381228
CYP1A2-inh 0.003
CYP1A2-sub 0.974
CYP2c19-inh 0.033
CYP2c19-sub 0.737
CYP2c9-inh 0.071
CYP2c9-sub 0.046
CYP2d6-inh 0.018
CYP2d6-sub 0.072
CYP3a4-inh 0.647
CYP3a4-sub 0.803
CL 2.109
T12 0.172
hERG 0.017
Ames 0.72
ROA 0.904
SkinSen 0.036
Carcinogencity 0.934
EI 0.034
Respiratory 0.962
NR-Aromatase 0.063
Antiviral Yes
Prediction 0.706883