Chemoinformaics analysis of 1,3,5-Trihydroxy-6,7-dimethoxy-2-methylanthraquinone


Molecular Weight 330.292 nRot 2
Heavy Atom Molecular Weight 316.18 nRig 18
Exact Molecular Weight 330.074 nRing 3
Solubility: LogS -3.978 nHRing 0
Solubility: LogP 3.358 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 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 43.3391
nHD 3 BPOL 19.2529
QED 0.657
Synth 2.57
Natural Product Likeliness 1.42
NR-PPAR-gamma 0.887
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.784
Pgp-sub 0.006
HIA 0.378
CACO-2 -5.244
MDCK 0.0000113
BBB 0.008
PPB 0.986673
VDSS 0.4
FU 0.0394646
CYP1A2-inh 0.585
CYP1A2-sub 0.955
CYP2c19-inh 0.032
CYP2c19-sub 0.087
CYP2c9-inh 0.558
CYP2c9-sub 0.248
CYP2d6-inh 0.02
CYP2d6-sub 0.179
CYP3a4-inh 0.302
CYP3a4-sub 0.204
CL 10.276
T12 0.435
hERG 0.026
Ames 0.753
ROA 0.089
SkinSen 0.496
Carcinogencity 0.166
EI 0.914
Respiratory 0.095
NR-Aromatase 0.725
Antiviral Yes
Prediction 0.830884