Chemoinformaics analysis of 1,4-Dihydroxyanthraquinone


Molecular Weight 240.214 nRot 0
Heavy Atom Molecular Weight 232.15 nRig 18
Exact Molecular Weight 240.042 nRing 3
Solubility: LogS -4.099 nHRing 0
Solubility: LogP 3.318 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 31.9223
nHD 2 BPOL 9.76166
QED 0.692
Synth 2.361
Natural Product Likeliness 0.797
NR-PPAR-gamma 0.958
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0
HIA 0.167
CACO-2 -4.944
MDCK 0.0000142
BBB 0.045
PPB 0.998223
VDSS 0.359
FU 0.0126604
CYP1A2-inh 0.979
CYP1A2-sub 0.119
CYP2c19-inh 0.15
CYP2c19-sub 0.09
CYP2c9-inh 0.489
CYP2c9-sub 0.468
CYP2d6-inh 0.605
CYP2d6-sub 0.27
CYP3a4-inh 0.455
CYP3a4-sub 0.112
CL 4.683
T12 0.433
hERG 0.01
Ames 0.844
ROA 0.774
SkinSen 0.922
Carcinogencity 0.762
EI 0.96
Respiratory 0.433
NR-Aromatase 0.833
Antiviral Yes
Prediction 0.709549