Chemoinformaics analysis of (2-hydroxyethyl)-1,4-naphthoquinone


Molecular Weight 232.235 nRot 3
Heavy Atom Molecular Weight 220.139 nRig 12
Exact Molecular Weight 232.074 nRing 2
Solubility: LogS -2.571 nHRing 0
Solubility: LogP 1.831 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 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 32.9195
nHD 1 BPOL 15.5105
QED 0.627
Synth 2.424
Natural Product Likeliness 1.231
NR-PPAR-gamma 0.966
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.004
HIA 0.008
CACO-2 -4.881
MDCK 0.0000257
BBB 0.042
PPB 0.849679
VDSS 0.648
FU 0.0779566
CYP1A2-inh 0.879
CYP1A2-sub 0.937
CYP2c19-inh 0.042
CYP2c19-sub 0.28
CYP2c9-inh 0.036
CYP2c9-sub 0.704
CYP2d6-inh 0.201
CYP2d6-sub 0.355
CYP3a4-inh 0.065
CYP3a4-sub 0.146
CL 11.113
T12 0.834
hERG 0.049
Ames 0.308
ROA 0.566
SkinSen 0.947
Carcinogencity 0.436
EI 0.894
Respiratory 0.866
NR-Aromatase 0.831
Antiviral No
Prediction 0.673421