Chemoinformaics analysis of 3,5,6-TRIHYDROXY-1-METHOXYXANTHEN-9-ONE


Molecular Weight 274.228 nRot 1
Heavy Atom Molecular Weight 264.148 nRig 17
Exact Molecular Weight 274.048 nRing 3
Solubility: LogS -3.385 nHRing 1
Solubility: LogP 2.103 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 6 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 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 6 No. of Arom Bond 16
nHA 6 APOL 34.8599
nHD 3 BPOL 14.3721
QED 0.464
Synth 2.474
Natural Product Likeliness 1.632
NR-PPAR-gamma 0.954
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.375
HIA 0.031
CACO-2 -4.995
MDCK 0.0000109
BBB 0.01
PPB 0.912466
VDSS 0.838
FU 0.141051
CYP1A2-inh 0.964
CYP1A2-sub 0.898
CYP2c19-inh 0.06
CYP2c19-sub 0.063
CYP2c9-inh 0.54
CYP2c9-sub 0.874
CYP2d6-inh 0.465
CYP2d6-sub 0.315
CYP3a4-inh 0.215
CYP3a4-sub 0.089
CL 9.022
T12 0.902
hERG 0.005
Ames 0.683
ROA 0.173
SkinSen 0.894
Carcinogencity 0.131
EI 0.929
Respiratory 0.229
NR-Aromatase 0.853
Antiviral Yes
Prediction 0.667057