Chemoinformaics analysis of 3,5,7-TRIHYDROXY-2-(4-HYDROXYPHENYL)-6-METHOXYCHROMEN-4-ONE


Molecular Weight 316.265 nRot 2
Heavy Atom Molecular Weight 304.169 nRig 18
Exact Molecular Weight 316.058 nRing 3
Solubility: LogS -3.64 nHRing 1
Solubility: LogP 2.524 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 40.3355
nHD 4 BPOL 16.3785
QED 0.572
Synth 2.513
Natural Product Likeliness 1.592
NR-PPAR-gamma 0.969
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.409
Pgp-sub 0.005
HIA 0.018
CACO-2 -5.052
MDCK 0.0000107
BBB 0.004
PPB 0.970902
VDSS 0.538
FU 0.0908334
CYP1A2-inh 0.937
CYP1A2-sub 0.508
CYP2c19-inh 0.114
CYP2c19-sub 0.052
CYP2c9-inh 0.717
CYP2c9-sub 0.741
CYP2d6-inh 0.603
CYP2d6-sub 0.207
CYP3a4-inh 0.44
CYP3a4-sub 0.086
CL 4.641
T12 0.903
hERG 0.104
Ames 0.631
ROA 0.145
SkinSen 0.83
Carcinogencity 0.079
EI 0.914
Respiratory 0.08
NR-Aromatase 0.925
Antiviral Yes
Prediction 0.777464