Chemoinformaics analysis of 1,3,8-Trihydroxy-2-methylanthracene-9,10-dione


Molecular Weight 270.24 nRot 0
Heavy Atom Molecular Weight 260.16 nRig 18
Exact Molecular Weight 270.053 nRing 3
Solubility: LogS -4.396 nHRing 0
Solubility: LogP 3.7 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 0.579
Synth 2.395
Natural Product Likeliness 1.624
NR-PPAR-gamma 0.959
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.067
Pgp-sub 0.001
HIA 0.027
CACO-2 -5.13
MDCK 0.0000123
BBB 0.05
PPB 1.0017
VDSS 0.404
FU 0.0103382
CYP1A2-inh 0.911
CYP1A2-sub 0.208
CYP2c19-inh 0.096
CYP2c19-sub 0.056
CYP2c9-inh 0.62
CYP2c9-sub 0.279
CYP2d6-inh 0.264
CYP2d6-sub 0.165
CYP3a4-inh 0.459
CYP3a4-sub 0.14
CL 8.545
T12 0.222
hERG 0.013
Ames 0.877
ROA 0.12
SkinSen 0.782
Carcinogencity 0.82
EI 0.964
Respiratory 0.052
NR-Aromatase 0.632
Antiviral Yes
Prediction 0.699792