Chemoinformaics analysis of 1,5-DIHYDROXY-2-(HYDROXYMETHYL)ANTHRACENE-9,10-DIONE


Molecular Weight 270.24 nRot 1
Heavy Atom Molecular Weight 260.16 nRig 23
Exact Molecular Weight 270.053 nRing 3
Solubility: LogS -3.001 nHRing 0
Solubility: LogP 4.62 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 5 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 5 No. of Arom Bond 12
nHA 5 APOL 35.7279
nHD 3 BPOL 11.7681
QED 0.548
Synth 4.238
Natural Product Likeliness 2.572
NR-PPAR-gamma 0.968
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.01
Pgp-sub 0.935
HIA 0.027
CACO-2 -4.91
MDCK 0.0000116
BBB 0.035
PPB 0.996474
VDSS 1.348
FU 0.0265218
CYP1A2-inh 0.093
CYP1A2-sub 0.51
CYP2c19-inh 0.391
CYP2c19-sub 0.465
CYP2c9-inh 0.409
CYP2c9-sub 0.95
CYP2d6-inh 0.543
CYP2d6-sub 0.486
CYP3a4-inh 0.109
CYP3a4-sub 0.474
CL 11.469
T12 0.307
hERG 0.066
Ames 0.024
ROA 0.431
SkinSen 0.7
Carcinogencity 0.08
EI 0.013
Respiratory 0.188
NR-Aromatase 0.907
Antiviral Yes
Prediction 0.764848