Chemoinformaics analysis of 2-Acetyl-1,6,8-trihydroxy-3-methylanthracene-9,10-dione


Molecular Weight 312.277 nRot 1
Heavy Atom Molecular Weight 300.181 nRig 19
Exact Molecular Weight 312.063 nRing 3
Solubility: LogS -4.613 nHRing 0
Solubility: LogP 3.793 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 3 BPOL 14.6425
QED 0.593
Synth 2.604
Natural Product Likeliness 1.595
NR-PPAR-gamma 0.932
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.186
Pgp-sub 0.004
HIA 0.11
CACO-2 -5.369
MDCK 0.0000111
BBB 0.02
PPB 0.991413
VDSS 0.501
FU 0.0208669
CYP1A2-inh 0.925
CYP1A2-sub 0.142
CYP2c19-inh 0.082
CYP2c19-sub 0.053
CYP2c9-inh 0.579
CYP2c9-sub 0.23
CYP2d6-inh 0.188
CYP2d6-sub 0.158
CYP3a4-inh 0.631
CYP3a4-sub 0.119
CL 4.985
T12 0.252
hERG 0.024
Ames 0.789
ROA 0.048
SkinSen 0.536
Carcinogencity 0.346
EI 0.948
Respiratory 0.082
NR-Aromatase 0.078
Antiviral Yes
Prediction 0.834997