Chemoinformaics analysis of 5-HYDROXY-7-METHYLNAPHTHALENE-1,4-DIONE


Molecular Weight 188.182 nRot 0
Heavy Atom Molecular Weight 180.118 nRig 12
Exact Molecular Weight 188.047 nRing 2
Solubility: LogS -2.218 nHRing 0
Solubility: LogP 1.706 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 3 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 3 No. of Arom Bond 6
nHA 3 APOL 26.1103
nHD 1 BPOL 9.76166
QED 0.623
Synth 2.142
Natural Product Likeliness 1.04
NR-PPAR-gamma 0.026
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.994
HIA 0.005
CACO-2 -4.701
MDCK 0.0000168
BBB 0.068
PPB 0.917088
VDSS 0.479
FU 0.0938712
CYP1A2-inh 0.969
CYP1A2-sub 0.935
CYP2c19-inh 0.295
CYP2c19-sub 0.067
CYP2c9-inh 0.083
CYP2c9-sub 0.804
CYP2d6-inh 0.471
CYP2d6-sub 0.865
CYP3a4-inh 0.344
CYP3a4-sub 0.277
CL 13.876
T12 0.8
hERG 0.055
Ames 0.044
ROA 0.115
SkinSen 0.497
Carcinogencity 0.801
EI 0.985
Respiratory 0.288
NR-Aromatase 0.063
Antiviral No
Prediction 0.635665