Chemoinformaics analysis of 2,3-dihydroxy-1,4-naphthoquinone


Molecular Weight 190.154 nRot 0
Heavy Atom Molecular Weight 184.106 nRig 14
Exact Molecular Weight 190.027 nRing 2
Solubility: LogS -2.818 nHRing 0
Solubility: LogP 0.546 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 23.9088
nHD 2 BPOL 7.75524
QED 0.461
Synth 2.743
Natural Product Likeliness 0.685
NR-PPAR-gamma 0.071
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.011
Pgp-sub 0.001
HIA 0.009
CACO-2 -4.819
MDCK 0.0000206
BBB 0.604
PPB 0.732821
VDSS 0.151
FU 0.131824
CYP1A2-inh 0.66
CYP1A2-sub 0.095
CYP2c19-inh 0.101
CYP2c19-sub 0.084
CYP2c9-inh 0.05
CYP2c9-sub 0.24
CYP2d6-inh 0.009
CYP2d6-sub 0.269
CYP3a4-inh 0.011
CYP3a4-sub 0.194
CL 0.951
T12 0.44
hERG 0.008
Ames 0.533
ROA 0.064
SkinSen 0.696
Carcinogencity 0.02
EI 0.762
Respiratory 0.527
NR-Aromatase 0.034
Antiviral No
Prediction 0.797225