Chemoinformaics analysis of 4,5-dihydroxy-1,2-dimethoxy-7-methylanthracene-9,10-dione


Molecular Weight 314.293 nRot 2
Heavy Atom Molecular Weight 300.181 nRig 18
Exact Molecular Weight 314.079 nRing 3
Solubility: LogS -6.072 nHRing 0
Solubility: LogP 3.908 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 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 42.5371
nHD 2 BPOL 19.2529
QED 0.753
Synth 2.403
Natural Product Likeliness 1.245
NR-PPAR-gamma 0.718
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.093
Pgp-sub 0.003
HIA 0.113
CACO-2 -5.088
MDCK 0.0000138
BBB 0.023
PPB 0.973907
VDSS 0.375
FU 0.0216617
CYP1A2-inh 0.899
CYP1A2-sub 0.934
CYP2c19-inh 0.105
CYP2c19-sub 0.117
CYP2c9-inh 0.581
CYP2c9-sub 0.6
CYP2d6-inh 0.106
CYP2d6-sub 0.285
CYP3a4-inh 0.501
CYP3a4-sub 0.216
CL 10.32
T12 0.155
hERG 0.024
Ames 0.826
ROA 0.329
SkinSen 0.158
Carcinogencity 0.242
EI 0.942
Respiratory 0.132
NR-Aromatase 0.28
Antiviral Yes
Prediction 0.81426