Chemoinformaics analysis of 8-Tetrahydroxy-2-methylanthracene-9


Molecular Weight 286.239 nRot 0
Heavy Atom Molecular Weight 276.159 nRig 18
Exact Molecular Weight 286.048 nRing 3
Solubility: LogS -3.784 nHRing 0
Solubility: LogP 3.192 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 6 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 6 No. of Arom Bond 12
nHA 6 APOL 36.5299
nHD 4 BPOL 11.7681
QED 0.55
Synth 2.919
Natural Product Likeliness 1.632
NR-PPAR-gamma 0.844
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.001
HIA 0.244
CACO-2 -5.203
MDCK 0.00000669
BBB 0.004
PPB 0.985
VDSS 0.334
FU 0.0349
CYP1A2-inh 0.92
CYP1A2-sub 0.172
CYP2c19-inh 0.038
CYP2c19-sub 0.059
CYP2c9-inh 0.574
CYP2c9-sub 0.342
CYP2d6-inh 0.219
CYP2d6-sub 0.175
CYP3a4-inh 0.208
CYP3a4-sub 0.088
CL 7.076
T12 0.743
hERG 0.024
Ames 0.813
ROA 0.08
SkinSen 0.944
Carcinogencity 0.713
EI 0.927
Respiratory 0.247
NR-Aromatase 0.817
Antiviral Yes
Prediction 0.760076