Chemoinformaics analysis of 1,8-DIHYDROXY-3-METHYLANTHRACENE-9,10-DIONE


Molecular Weight 254.241 nRot 0
Heavy Atom Molecular Weight 244.161 nRig 17
Exact Molecular Weight 254.058 nRing 3
Solubility: LogS -5.187 nHRing 0
Solubility: LogP 3.388 No. of Aliphatic Rings 1
Acid Count 0 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 19 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 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 4 No. of Arom Bond 12
nHA 4 APOL 34.9259
nHD 2 BPOL 11.7681
QED 0.657
Synth 3.599
Natural Product Likeliness 2.252
NR-PPAR-gamma 0.497
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.108
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.921
MDCK 0.0000204
BBB 0.081
PPB 0.97928
VDSS 0.584
FU 0.0149721
CYP1A2-inh 0.964
CYP1A2-sub 0.928
CYP2c19-inh 0.785
CYP2c19-sub 0.578
CYP2c9-inh 0.767
CYP2c9-sub 0.643
CYP2d6-inh 0.699
CYP2d6-sub 0.48
CYP3a4-inh 0.502
CYP3a4-sub 0.207
CL 4.084
T12 0.115
hERG 0.036
Ames 0.943
ROA 0.712
SkinSen 0.865
Carcinogencity 0.919
EI 0.92
Respiratory 0.506
NR-Aromatase 0.826
Antiviral Yes
Prediction 0.719498