Chemoinformaics analysis of 1,5-DIHYDROXYXANTHEN-9-ONE


Molecular Weight 228.203 nRot 0
Heavy Atom Molecular Weight 220.139 nRig 24
Exact Molecular Weight 228.042 nRing 3
Solubility: LogS -2.417 nHRing 1
Solubility: LogP 6.057 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 4 No. of Arom Bond 16
nHA 4 APOL 30.2523
nHD 2 BPOL 10.6297
QED 0.366
Synth 3.275
Natural Product Likeliness 2.64
NR-PPAR-gamma 0.895
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.996
Pgp-sub 0.001
HIA 0.137
CACO-2 -4.797
MDCK 0.0000141
BBB 0.002
PPB 0.940096
VDSS 0.558
FU 0.0795312
CYP1A2-inh 0.409
CYP1A2-sub 0.3
CYP2c19-inh 0.741
CYP2c19-sub 0.062
CYP2c9-inh 0.878
CYP2c9-sub 0.869
CYP2d6-inh 0.39
CYP2d6-sub 0.209
CYP3a4-inh 0.246
CYP3a4-sub 0.123
CL 3.433
T12 0.441
hERG 0.01
Ames 0.242
ROA 0.885
SkinSen 0.788
Carcinogencity 0.545
EI 0.48
Respiratory 0.379
NR-Aromatase 0.944
Antiviral Yes
Prediction 0.622142