Chemoinformaics analysis of 1,8-DIHYDROXY-3-CARBOXYANTHRAQUINONE


Molecular Weight 284.223 nRot 1
Heavy Atom Molecular Weight 276.159 nRig 19
Exact Molecular Weight 284.032 nRing 3
Solubility: LogS -4.092 nHRing 0
Solubility: LogP 3.524 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 6 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 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 5 APOL 35.1963
nHD 3 BPOL 10.6297
QED 0.625
Synth 2.235
Natural Product Likeliness 1.057
NR-PPAR-gamma 0.929
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.022
Pgp-sub 0.001
HIA 0.063
CACO-2 -5.232
MDCK 0.00000794
BBB 0.096
PPB 0.980936
VDSS 0.497
FU 0.0180512
CYP1A2-inh 0.371
CYP1A2-sub 0.06
CYP2c19-inh 0.033
CYP2c19-sub 0.039
CYP2c9-inh 0.481
CYP2c9-sub 0.056
CYP2d6-inh 0.114
CYP2d6-sub 0.088
CYP3a4-inh 0.126
CYP3a4-sub 0.068
CL 0.908
T12 0.615
hERG 0.028
Ames 0.909
ROA 0.029
SkinSen 0.534
Carcinogencity 0.62
EI 0.848
Respiratory 0.069
NR-Aromatase 0.026
Antiviral Yes
Prediction 0.778161