Chemoinformaics analysis of 1,4-Dihydroxy-2-ethoxymethylanthraquinone


Molecular Weight 298.294 nRot 3
Heavy Atom Molecular Weight 284.182 nRig 19
Exact Molecular Weight 298.084 nRing 3
Solubility: LogS -3.715 nHRing 0
Solubility: LogP 3.589 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 5 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 5 No. of Arom Bond 12
nHA 5 APOL 41.7351
nHD 2 BPOL 17.5169
QED 0.506
Synth 2.88
Natural Product Likeliness 0.833
NR-PPAR-gamma 0.824
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.027
Pgp-sub 0
HIA 0.009
CACO-2 -4.704
MDCK 0.0000195
BBB 0.035
PPB 0.964296
VDSS 1.213
FU 0.035961
CYP1A2-inh 0.971
CYP1A2-sub 0.143
CYP2c19-inh 0.459
CYP2c19-sub 0.088
CYP2c9-inh 0.826
CYP2c9-sub 0.501
CYP2d6-inh 0.632
CYP2d6-sub 0.232
CYP3a4-inh 0.544
CYP3a4-sub 0.161
CL 5.075
T12 0.301
hERG 0.017
Ames 0.959
ROA 0.145
SkinSen 0.622
Carcinogencity 0.911
EI 0.788
Respiratory 0.812
NR-Aromatase 0.027
Antiviral Yes
Prediction 0.814076