Chemoinformaics analysis of 4,5-DIHYDROXY-3,8-DIMETHYLNAPHTHALENE-1,2-DIONE


Molecular Weight 218.208 nRot 0
Heavy Atom Molecular Weight 208.128 nRig 4
Exact Molecular Weight 218.058 nRing 2
Solubility: LogS -2.003 nHRing 0
Solubility: LogP 2.179 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 4 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 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 29.9159
nHD 2 BPOL 11.7681
QED 0.378
Synth 2.405
Natural Product Likeliness 0.265
NR-PPAR-gamma 0.014
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.002
CACO-2 -4.46
MDCK 0.0000907
BBB 0.649
PPB 0.476126
VDSS 1.007
FU 0.567341
CYP1A2-inh 0.97
CYP1A2-sub 0.722
CYP2c19-inh 0.853
CYP2c19-sub 0.481
CYP2c9-inh 0.678
CYP2c9-sub 0.077
CYP2d6-inh 0.032
CYP2d6-sub 0.107
CYP3a4-inh 0.037
CYP3a4-sub 0.232
CL 12.388
T12 0.796
hERG 0.089
Ames 0.043
ROA 0.017
SkinSen 0.948
Carcinogencity 0.039
EI 0.992
Respiratory 0.063
NR-Aromatase 0.727
Antiviral No
Prediction 0.670933