Chemoinformaics analysis of 2-HYDROXY-1,3-DIMETHOXYANTHRACENE-9,10-DIONE


Molecular Weight 284.267 nRot 2
Heavy Atom Molecular Weight 272.171 nRig 18
Exact Molecular Weight 284.068 nRing 3
Solubility: LogS -4.724 nHRing 0
Solubility: LogP 2.903 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 5 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 16 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 38.7315
nHD 1 BPOL 17.2465
QED 0.781
Synth 2.123
Natural Product Likeliness 1.165
NR-PPAR-gamma 0.885
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.979
Pgp-sub 0
HIA 0.012
CACO-2 -4.771
MDCK 0.0000226
BBB 0.188
PPB 0.966695
VDSS 0.46
FU 0.0274285
CYP1A2-inh 0.911
CYP1A2-sub 0.932
CYP2c19-inh 0.297
CYP2c19-sub 0.165
CYP2c9-inh 0.74
CYP2c9-sub 0.613
CYP2d6-inh 0.079
CYP2d6-sub 0.279
CYP3a4-inh 0.595
CYP3a4-sub 0.277
CL 5.068
T12 0.357
hERG 0.031
Ames 0.765
ROA 0.229
SkinSen 0.072
Carcinogencity 0.873
EI 0.8
Respiratory 0.12
NR-Aromatase 0.722
Antiviral Yes
Prediction 0.835598