Chemoinformaics analysis of 1,8-Dihydroxy-3,5,7-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 -4.845 nHRing 0
Solubility: LogP 3.669 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 2.475
Natural Product Likeliness 1.423
NR-PPAR-gamma 0.453
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.522
Pgp-sub 0.01
HIA 0.384
CACO-2 -5.208
MDCK 0.0000158
BBB 0.015
PPB 0.924486
VDSS 0.464
FU 0.0457313
CYP1A2-inh 0.454
CYP1A2-sub 0.97
CYP2c19-inh 0.038
CYP2c19-sub 0.472
CYP2c9-inh 0.45
CYP2c9-sub 0.59
CYP2d6-inh 0.009
CYP2d6-sub 0.36
CYP3a4-inh 0.346
CYP3a4-sub 0.413
CL 11.919
T12 0.226
hERG 0.006
Ames 0.721
ROA 0.175
SkinSen 0.183
Carcinogencity 0.336
EI 0.911
Respiratory 0.11
NR-Aromatase 0.694
Antiviral Yes
Prediction 0.828473