Chemoinformaics analysis of 7-HYDROXY-6-(3-METHYLBUT-2-ENYL)CHROMEN-2-ONE


Molecular Weight 230.263 nRot 2
Heavy Atom Molecular Weight 216.151 nRig 17
Exact Molecular Weight 230.094 nRing 2
Solubility: LogS -3.668 nHRing 1
Solubility: LogP 2.676 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 3 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 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 3 No. of Arom Bond 11
nHA 3 APOL 35.1211
nHD 1 BPOL 16.6489
QED 0.735
Synth 2.406
Natural Product Likeliness 1.087
NR-PPAR-gamma 0.647
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.995
Pgp-sub 0
HIA 0.014
CACO-2 -4.685
MDCK 0.000032
BBB 0.036
PPB 0.761299
VDSS 1.019
FU 0.265542
CYP1A2-inh 0.611
CYP1A2-sub 0.983
CYP2c19-inh 0.393
CYP2c19-sub 0.867
CYP2c9-inh 0.584
CYP2c9-sub 0.899
CYP2d6-inh 0.056
CYP2d6-sub 0.869
CYP3a4-inh 0.375
CYP3a4-sub 0.587
CL 2.897
T12 0.531
hERG 0.09
Ames 0.557
ROA 0.645
SkinSen 0.652
Carcinogencity 0.071
EI 0.325
Respiratory 0.12
NR-Aromatase 0.852
Antiviral No
Prediction 0.732373