Chemoinformaics analysis of 9,10-Anthracenedione, 1,5-dihydroxy-2-methoxy-


Molecular Weight 270.24 nRot 1
Heavy Atom Molecular Weight 260.16 nRig 18
Exact Molecular Weight 270.053 nRing 3
Solubility: LogS -4.7 nHRing 0
Solubility: LogP 3.476 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 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 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 35.7279
nHD 2 BPOL 13.5041
QED 0.705
Synth 2.135
Natural Product Likeliness 1.067
NR-PPAR-gamma 0.962
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.394
Pgp-sub 0.001
HIA 0.03
CACO-2 -4.94
MDCK 0.0000168
BBB 0.12
PPB 0.997491
VDSS 0.41
FU 0.0115867
CYP1A2-inh 0.935
CYP1A2-sub 0.728
CYP2c19-inh 0.207
CYP2c19-sub 0.062
CYP2c9-inh 0.675
CYP2c9-sub 0.534
CYP2d6-inh 0.323
CYP2d6-sub 0.272
CYP3a4-inh 0.6
CYP3a4-sub 0.171
CL 8.844
T12 0.203
hERG 0.018
Ames 0.892
ROA 0.302
SkinSen 0.211
Carcinogencity 0.949
EI 0.969
Respiratory 0.071
NR-Aromatase 0.691
Antiviral Yes
Prediction 0.764848