Chemoinformaics analysis of 6-Hydroxy-5-methoxy-2-methyl-1,4-naphthoquinone


Molecular Weight 218.208 nRot 1
Heavy Atom Molecular Weight 208.128 nRig 24
Exact Molecular Weight 218.058 nRing 2
Solubility: LogS -5.445 nHRing 0
Solubility: LogP 4.349 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 1 BPOL 13.5041
QED 0.654
Synth 2.692
Natural Product Likeliness 0.922
NR-PPAR-gamma 0.67
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 1
Pgp-sub 0
HIA 0.015
CACO-2 -4.725
MDCK 0.0000147
BBB 0.007
PPB 0.903918
VDSS 0.492
FU 0.0412193
CYP1A2-inh 0.936
CYP1A2-sub 0.857
CYP2c19-inh 0.913
CYP2c19-sub 0.081
CYP2c9-inh 0.885
CYP2c9-sub 0.896
CYP2d6-inh 0.447
CYP2d6-sub 0.816
CYP3a4-inh 0.582
CYP3a4-sub 0.259
CL 3.688
T12 0.15
hERG 0.018
Ames 0.253
ROA 0.605
SkinSen 0.116
Carcinogencity 0.823
EI 0.014
Respiratory 0.691
NR-Aromatase 0.914
Antiviral No
Prediction 0.711218