Chemoinformaics analysis of 5-Hydroxy-2-(hydroxymethyl)-7-methoxychromen-4-one


Molecular Weight 222.196 nRot 2
Heavy Atom Molecular Weight 212.116 nRig 12
Exact Molecular Weight 222.053 nRing 2
Solubility: LogS -2.557 nHRing 1
Solubility: LogP 1.111 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 29.0479
nHD 2 BPOL 14.3721
QED 0.792
Synth 2.363
Natural Product Likeliness 1.495
NR-PPAR-gamma 0.469
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.964
HIA 0.085
CACO-2 -4.878
MDCK 0.000011
BBB 0.041
PPB 0.748766
VDSS 0.952
FU 0.327252
CYP1A2-inh 0.964
CYP1A2-sub 0.897
CYP2c19-inh 0.079
CYP2c19-sub 0.265
CYP2c9-inh 0.095
CYP2c9-sub 0.872
CYP2d6-inh 0.156
CYP2d6-sub 0.867
CYP3a4-inh 0.102
CYP3a4-sub 0.241
CL 7.615
T12 0.86
hERG 0.033
Ames 0.56
ROA 0.037
SkinSen 0.662
Carcinogencity 0.032
EI 0.893
Respiratory 0.247
NR-Aromatase 0.398
Antiviral No
Prediction 0.678553