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


Molecular Weight 262.305 nRot 4
Heavy Atom Molecular Weight 244.161 nRig 30
Exact Molecular Weight 262.121 nRing 2
Solubility: LogS -5.672 nHRing 1
Solubility: LogP 4.187 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
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 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 40.2603
nHD 1 BPOL 22.3977
QED 0.662
Synth 2.964
Natural Product Likeliness 1.477
NR-PPAR-gamma 0.016
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.042
Pgp-sub 0
HIA 0.002
CACO-2 -5.063
MDCK 0.000052
BBB 0.025
PPB 0.939679
VDSS 0.653
FU 0.0242463
CYP1A2-inh 0.867
CYP1A2-sub 0.206
CYP2c19-inh 0.973
CYP2c19-sub 0.089
CYP2c9-inh 0.771
CYP2c9-sub 0.918
CYP2d6-inh 0.795
CYP2d6-sub 0.821
CYP3a4-inh 0.836
CYP3a4-sub 0.09
CL 15.242
T12 0.152
hERG 0.062
Ames 0.691
ROA 0.121
SkinSen 0.304
Carcinogencity 0.892
EI 0.356
Respiratory 0.196
NR-Aromatase 0.34
Antiviral Yes
Prediction 0.595005