Chemoinformaics analysis of 9,10-Anthracenedione, 1-hydroxy-3-methyl-


Molecular Weight 238.242 nRot 0
Heavy Atom Molecular Weight 228.162 nRig 18
Exact Molecular Weight 238.063 nRing 3
Solubility: LogS -5.072 nHRing 0
Solubility: LogP 2.706 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 2
nHetero 3 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 3 No. of Arom Bond 12
nHA 3 APOL 34.1239
nHD 1 BPOL 11.7681
QED 0.528
Synth 3.866
Natural Product Likeliness 1.309
NR-PPAR-gamma 0.035
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.091
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.789
MDCK 0.0000255
BBB 0.101
PPB 0.97785
VDSS 0.751
FU 0.0090066
CYP1A2-inh 0.949
CYP1A2-sub 0.833
CYP2c19-inh 0.266
CYP2c19-sub 0.718
CYP2c9-inh 0.534
CYP2c9-sub 0.292
CYP2d6-inh 0.324
CYP2d6-sub 0.344
CYP3a4-inh 0.636
CYP3a4-sub 0.279
CL 1.583
T12 0.071
hERG 0.016
Ames 0.815
ROA 0.276
SkinSen 0.173
Carcinogencity 0.625
EI 0.126
Respiratory 0.355
NR-Aromatase 0.423
Antiviral Yes
Prediction 0.676142