Chemoinformaics analysis of 4,5,8-TRIHYDROXY-3-METHYLNAPHTHALENE-1,2-DIONE


Molecular Weight 220.18 nRot 0
Heavy Atom Molecular Weight 212.116 nRig 29
Exact Molecular Weight 220.037 nRing 2
Solubility: LogS -3.792 nHRing 0
Solubility: LogP 3.802 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 5 APOL 27.7143
nHD 3 BPOL 9.76166
QED 0.37
Synth 6.211
Natural Product Likeliness 2.032
NR-PPAR-gamma 0.917
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 1
Pgp-sub 0.088
HIA 0.016
CACO-2 -5.029
MDCK 0.0000217
BBB 0.118
PPB 0.940839
VDSS 2.843
FU 0.0492084
CYP1A2-inh 0.007
CYP1A2-sub 0.183
CYP2c19-inh 0.081
CYP2c19-sub 0.403
CYP2c9-inh 0.352
CYP2c9-sub 0.039
CYP2d6-inh 0.008
CYP2d6-sub 0.116
CYP3a4-inh 0.622
CYP3a4-sub 0.592
CL 9.566
T12 0.033
hERG 0.184
Ames 0.031
ROA 0.977
SkinSen 0.065
Carcinogencity 0.055
EI 0.007
Respiratory 0.971
NR-Aromatase 0.774
Antiviral No
Prediction 0.677469