Chemoinformaics analysis of 1,4-DIHYDROXY-2-CARBOETHOXYANTHRAQUINONE


Molecular Weight 312.277 nRot 2
Heavy Atom Molecular Weight 300.181 nRig 19
Exact Molecular Weight 312.063 nRing 3
Solubility: LogS -4.339 nHRing 0
Solubility: LogP 3.592 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 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 6 No. of Arom Bond 12
nHA 6 APOL 41.2035
nHD 2 BPOL 16.3785
QED 0.5
Synth 2.556
Natural Product Likeliness 0.771
NR-PPAR-gamma 0.954
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.394
Pgp-sub 0
HIA 0.013
CACO-2 -5.049
MDCK 0.0000203
BBB 0.007
PPB 1.00078
VDSS 0.348
FU 0.0117817
CYP1A2-inh 0.973
CYP1A2-sub 0.127
CYP2c19-inh 0.43
CYP2c19-sub 0.077
CYP2c9-inh 0.779
CYP2c9-sub 0.465
CYP2d6-inh 0.7
CYP2d6-sub 0.176
CYP3a4-inh 0.426
CYP3a4-sub 0.093
CL 5.766
T12 0.184
hERG 0.008
Ames 0.929
ROA 0.232
SkinSen 0.625
Carcinogencity 0.637
EI 0.94
Respiratory 0.104
NR-Aromatase 0.733
Antiviral Yes
Prediction 0.801414