Chemoinformaics analysis of 1,3,5,8-Tetrahydroxy-2-methyl anthraquinone


Molecular Weight 316.265 nRot 1
Heavy Atom Molecular Weight 304.169 nRig 18
Exact Molecular Weight 316.058 nRing 3
Solubility: LogS -3.736 nHRing 0
Solubility: LogP 3.106 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 7 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 7 No. of Arom Bond 12
nHA 7 APOL 40.3355
nHD 4 BPOL 15.5105
QED 0.592
Synth 2.929
Natural Product Likeliness 2.143
NR-PPAR-gamma 0.75
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.053
Pgp-sub 0.001
HIA 0.256
CACO-2 -5.248
MDCK 0.0000123
BBB 0.003
PPB 0.979143
VDSS 0.383
FU 0.0465192
CYP1A2-inh 0.917
CYP1A2-sub 0.811
CYP2c19-inh 0.077
CYP2c19-sub 0.062
CYP2c9-inh 0.673
CYP2c9-sub 0.354
CYP2d6-inh 0.338
CYP2d6-sub 0.177
CYP3a4-inh 0.246
CYP3a4-sub 0.093
CL 8.044
T12 0.726
hERG 0.007
Ames 0.798
ROA 0.075
SkinSen 0.915
Carcinogencity 0.588
EI 0.882
Respiratory 0.159
NR-Aromatase 0.581
Antiviral Yes
Prediction 0.845168