Chemoinformaics analysis of 7,11-dihydroxy-2,2-dimethylisochromeno[3,4-f]chromen-6-one


Molecular Weight 310.305 nRot 0
Heavy Atom Molecular Weight 296.193 nRig 23
Exact Molecular Weight 310.084 nRing 4
Solubility: LogS -4.637 nHRing 2
Solubility: LogP 3.375 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 0.643
Synth 3.621
Natural Product Likeliness 1.095
NR-PPAR-gamma 0.966
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0
HIA 0.028
CACO-2 -4.781
MDCK 0.0000214
BBB 0.026
PPB 0.779091
VDSS 1.05
FU 0.120228
CYP1A2-inh 0.953
CYP1A2-sub 0.539
CYP2c19-inh 0.1
CYP2c19-sub 0.196
CYP2c9-inh 0.42
CYP2c9-sub 0.801
CYP2d6-inh 0.535
CYP2d6-sub 0.208
CYP3a4-inh 0.197
CYP3a4-sub 0.067
CL 2.096
T12 0.361
hERG 0.005
Ames 0.202
ROA 0.133
SkinSen 0.755
Carcinogencity 0.917
EI 0.038
Respiratory 0.652
NR-Aromatase 0.928
Antiviral Yes
Prediction 0.688733