Chemoinformaics analysis of 5-HYDROXY-6,7-DIMETHOXY-2-METHYLCHROMEN-4-ONE


Molecular Weight 236.223 nRot 2
Heavy Atom Molecular Weight 224.127 nRig 23
Exact Molecular Weight 236.068 nRing 2
Solubility: LogS -4.16 nHRing 1
Solubility: LogP 3.633 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 32.0515
nHD 1 BPOL 18.1145
QED 0.443
Synth 3.866
Natural Product Likeliness 2.06
NR-PPAR-gamma 0.911
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.993
Pgp-sub 0
HIA 0.009
CACO-2 -4.808
MDCK 0.0000284
BBB 0.225
PPB 0.976999
VDSS 0.953
FU 0.0239974
CYP1A2-inh 0.105
CYP1A2-sub 0.114
CYP2c19-inh 0.221
CYP2c19-sub 0.788
CYP2c9-inh 0.493
CYP2c9-sub 0.843
CYP2d6-inh 0.529
CYP2d6-sub 0.474
CYP3a4-inh 0.447
CYP3a4-sub 0.243
CL 1.907
T12 0.234
hERG 0.031
Ames 0.729
ROA 0.624
SkinSen 0.234
Carcinogencity 0.783
EI 0.077
Respiratory 0.933
NR-Aromatase 0.908
Antiviral No
Prediction 0.633894