Chemoinformaics analysis of 5-HYDROXY-7-METHOXY-2-METHYLCHROMEN-4-ONE


Molecular Weight 206.197 nRot 1
Heavy Atom Molecular Weight 196.117 nRig 14
Exact Molecular Weight 206.058 nRing 2
Solubility: LogS -4.375 nHRing 1
Solubility: LogP 3.346 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 28.2459
nHD 1 BPOL 14.3721
QED 0.462
Synth 1.929
Natural Product Likeliness 0.385
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.462
Pgp-sub 0
HIA 0.004
CACO-2 -4.517
MDCK 0.0000198
BBB 0.139
PPB 1.00302
VDSS 0.652
FU 0.0108876
CYP1A2-inh 0.99
CYP1A2-sub 0.805
CYP2c19-inh 0.972
CYP2c19-sub 0.138
CYP2c9-inh 0.918
CYP2c9-sub 0.749
CYP2d6-inh 0.342
CYP2d6-sub 0.122
CYP3a4-inh 0.396
CYP3a4-sub 0.264
CL 8.628
T12 0.672
hERG 0.1
Ames 0.054
ROA 0.032
SkinSen 0.913
Carcinogencity 0.434
EI 0.979
Respiratory 0.366
NR-Aromatase 0.027
Antiviral No
Prediction 0.696939