Chemoinformaics analysis of 5,7-Dihydroxy-2-(hydroxymethyl)-4H-1-benzopyran-4-one


Molecular Weight 208.169 nRot 1
Heavy Atom Molecular Weight 200.105 nRig 12
Exact Molecular Weight 208.037 nRing 2
Solubility: LogS -2.715 nHRing 1
Solubility: LogP 0.395 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 26.0443
nHD 3 BPOL 10.6297
QED 0.641
Synth 2.516
Natural Product Likeliness 1.881
NR-PPAR-gamma 0.38
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.931
HIA 0.107
CACO-2 -4.87
MDCK 0.00000776
BBB 0.013
PPB 0.667271
VDSS 0.817
FU 0.453834
CYP1A2-inh 0.929
CYP1A2-sub 0.414
CYP2c19-inh 0.043
CYP2c19-sub 0.06
CYP2c9-inh 0.073
CYP2c9-sub 0.854
CYP2d6-inh 0.105
CYP2d6-sub 0.434
CYP3a4-inh 0.113
CYP3a4-sub 0.111
CL 9.509
T12 0.915
hERG 0.032
Ames 0.5
ROA 0.029
SkinSen 0.868
Carcinogencity 0.036
EI 0.914
Respiratory 0.287
NR-Aromatase 0.264
Antiviral No
Prediction 0.811635