Chemoinformaics analysis of 1,3,8-Trihydroxy-6-methoxy-2-methylanthraquinone


Molecular Weight 300.266 nRot 1
Heavy Atom Molecular Weight 288.17 nRig 18
Exact Molecular Weight 300.063 nRing 3
Solubility: LogS -4.674 nHRing 0
Solubility: LogP 3.815 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 39.5335
nHD 3 BPOL 15.5105
QED 0.634
Synth 2.496
Natural Product Likeliness 1.576
NR-PPAR-gamma 0.944
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.092
Pgp-sub 0.005
HIA 0.139
CACO-2 -5.277
MDCK 0.0000105
BBB 0.015
PPB 1.00265
VDSS 0.382
FU 0.017926
CYP1A2-inh 0.901
CYP1A2-sub 0.855
CYP2c19-inh 0.062
CYP2c19-sub 0.06
CYP2c9-inh 0.576
CYP2c9-sub 0.372
CYP2d6-inh 0.127
CYP2d6-sub 0.196
CYP3a4-inh 0.461
CYP3a4-sub 0.136
CL 9.165
T12 0.241
hERG 0.023
Ames 0.808
ROA 0.094
SkinSen 0.617
Carcinogencity 0.262
EI 0.95
Respiratory 0.083
NR-Aromatase 0.514
Antiviral Yes
Prediction 0.799244