Chemoinformaics analysis of 1,3,6,8-Tetranitro-4,5-Dihydroxy-2-Hydroxymethylanthraquinones


Molecular Weight 450.228 nRot 5
Heavy Atom Molecular Weight 444.18 nRig 24
Exact Molecular Weight 449.993 nRing 3
Solubility: LogS -4.879 nHRing 0
Solubility: LogP -1.91 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 17 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 12
No. of Oxygen atom 13 No. of Arom Bond 12
nHA 13 APOL 43.8768
nHD 3 BPOL 12.4192
QED 0.096
Synth 5.15
Natural Product Likeliness 0.1
NR-PPAR-gamma 0
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.999
HIA 0.628
CACO-2 -5.667
MDCK 0.00226383
BBB 0.025
PPB 0.733898
VDSS 1.041
FU 0.184814
CYP1A2-inh 0.362
CYP1A2-sub 0.023
CYP2c19-inh 0.019
CYP2c19-sub 0.028
CYP2c9-inh 0.172
CYP2c9-sub 0.261
CYP2d6-inh 0
CYP2d6-sub 0.016
CYP3a4-inh 0.008
CYP3a4-sub 0
CL 1.958
T12 0.216
hERG 0.163
Ames 0.572
ROA 0.071
SkinSen 0.96
Carcinogencity 0.173
EI 0.863
Respiratory 0.308
NR-Aromatase 0
Antiviral No
Prediction 0.518901