Chemoinformaics analysis of 7-(3,4-DIMETHOXYPHENYL)-[1,3]DIOXOLO[4,5-H]CHROMEN-6-ONE


Molecular Weight 326.304 nRot 3
Heavy Atom Molecular Weight 312.192 nRig 22
Exact Molecular Weight 326.079 nRing 4
Solubility: LogS -4.732 nHRing 2
Solubility: LogP 2.954 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
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 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 44.2071
nHD 0 BPOL 23.5929
QED 0.736
Synth 2.373
Natural Product Likeliness 0.706
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.549
Pgp-sub 0
HIA 0.002
CACO-2 -4.631
MDCK 0.0000531
BBB 0.104
PPB 0.904572
VDSS 0.476
FU 0.0650378
CYP1A2-inh 0.96
CYP1A2-sub 0.781
CYP2c19-inh 0.957
CYP2c19-sub 0.136
CYP2c9-inh 0.849
CYP2c9-sub 0.924
CYP2d6-inh 0.76
CYP2d6-sub 0.926
CYP3a4-inh 0.927
CYP3a4-sub 0.223
CL 8.978
T12 0.371
hERG 0.041
Ames 0.206
ROA 0.051
SkinSen 0.339
Carcinogencity 0.916
EI 0.044
Respiratory 0.7
NR-Aromatase 0.665
Antiviral Yes
Prediction 0.850871