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


Molecular Weight 248.278 nRot 3
Heavy Atom Molecular Weight 232.15 nRig 30
Exact Molecular Weight 248.105 nRing 2
Solubility: LogS -6.349 nHRing 1
Solubility: LogP 4.404 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 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 4 No. of Arom Bond 11
nHA 4 APOL 37.2567
nHD 2 BPOL 18.6553
QED 0.626
Synth 2.697
Natural Product Likeliness 1.004
NR-PPAR-gamma 0.053
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.11
Pgp-sub 0
HIA 0.001
CACO-2 -5.029
MDCK 0.0000473
BBB 0.046
PPB 0.971085
VDSS 0.708
FU 0.00739229
CYP1A2-inh 0.989
CYP1A2-sub 0.154
CYP2c19-inh 0.979
CYP2c19-sub 0.066
CYP2c9-inh 0.819
CYP2c9-sub 0.94
CYP2d6-inh 0.908
CYP2d6-sub 0.93
CYP3a4-inh 0.888
CYP3a4-sub 0.099
CL 15.539
T12 0.164
hERG 0.048
Ames 0.722
ROA 0.049
SkinSen 0.377
Carcinogencity 0.937
EI 0.128
Respiratory 0.13
NR-Aromatase 0.261
Antiviral No
Prediction 0.621489