Chemoinformaics analysis of 1,3-DIMETHOXY-2-CARBOXYANTHRAQUINONE


Molecular Weight 312.277 nRot 3
Heavy Atom Molecular Weight 300.181 nRig 19
Exact Molecular Weight 312.063 nRing 3
Solubility: LogS -3.355 nHRing 0
Solubility: LogP 2.717 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 35 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 12 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 5 APOL 41.2035
nHD 1 BPOL 18.1145
QED 0.797
Synth 2.247
Natural Product Likeliness 0.895
NR-PPAR-gamma 0.732
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.571
Pgp-sub 0
HIA 0.027
CACO-2 -4.818
MDCK 0.0000148
BBB 0.139
PPB 0.864211
VDSS 0.42
FU 0.0332962
CYP1A2-inh 0.156
CYP1A2-sub 0.908
CYP2c19-inh 0.056
CYP2c19-sub 0.057
CYP2c9-inh 0.473
CYP2c9-sub 0.126
CYP2d6-inh 0.077
CYP2d6-sub 0.113
CYP3a4-inh 0.095
CYP3a4-sub 0.123
CL 1.442
T12 0.206
hERG 0.065
Ames 0.439
ROA 0.483
SkinSen 0.06
Carcinogencity 0.456
EI 0.289
Respiratory 0.161
NR-Aromatase 0.018
Antiviral Yes
Prediction 0.806767