Chemoinformaics analysis of 1-(5-Hydroxy-7-methoxy-2,2-dimethylchromen-6-YL)ethanone


Molecular Weight 262.305 nRot 3
Heavy Atom Molecular Weight 244.161 nRig 12
Exact Molecular Weight 262.121 nRing 2
Solubility: LogS -3.54 nHRing 1
Solubility: LogP 3.183 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 40.2603
nHD 0 BPOL 24.1337
QED 0.785
Synth 2.765
Natural Product Likeliness 1.732
NR-PPAR-gamma 0.02
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.993
Pgp-sub 0
HIA 0.014
CACO-2 -4.528
MDCK 0.0000201
BBB 0.497
PPB 0.8796
VDSS 1.117
FU 0.1126
CYP1A2-inh 0.879
CYP1A2-sub 0.887
CYP2c19-inh 0.718
CYP2c19-sub 0.842
CYP2c9-inh 0.393
CYP2c9-sub 0.795
CYP2d6-inh 0.545
CYP2d6-sub 0.418
CYP3a4-inh 0.275
CYP3a4-sub 0.704
CL 3.681
T12 0.306
hERG 0.037
Ames 0.016
ROA 0.493
SkinSen 0.389
Carcinogencity 0.805
EI 0.129
Respiratory 0.4
NR-Aromatase 0.465
Antiviral Yes
Prediction 0.655014