Chemoinformaics analysis of 1,3-Dihydroxy-5,7,8-trimethoxy-2-methylanthraquinone


Molecular Weight 344.319 nRot 3
Heavy Atom Molecular Weight 328.191 nRig 18
Exact Molecular Weight 344.09 nRing 3
Solubility: LogS -4.592 nHRing 0
Solubility: LogP 3.149 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 46.3427
nHD 2 BPOL 22.9953
QED 0.751
Synth 2.528
Natural Product Likeliness 1.581
NR-PPAR-gamma 0.272
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.381
Pgp-sub 0.007
HIA 0.23
CACO-2 -5.171
MDCK 0.0000147
BBB 0.016
PPB 0.94558
VDSS 0.461
FU 0.0503774
CYP1A2-inh 0.518
CYP1A2-sub 0.969
CYP2c19-inh 0.047
CYP2c19-sub 0.33
CYP2c9-inh 0.494
CYP2c9-sub 0.613
CYP2d6-inh 0.013
CYP2d6-sub 0.305
CYP3a4-inh 0.41
CYP3a4-sub 0.4
CL 12.58
T12 0.221
hERG 0.011
Ames 0.714
ROA 0.263
SkinSen 0.15
Carcinogencity 0.1
EI 0.924
Respiratory 0.121
NR-Aromatase 0.614
Antiviral Yes
Prediction 0.828473