Chemoinformaics analysis of 2-HYDROXY-1,4-BENZOQUINONE


Molecular Weight 124.095 nRot 0
Heavy Atom Molecular Weight 120.063 nRig 8
Exact Molecular Weight 124.016 nRing 1
Solubility: LogS -0.884 nHRing 0
Solubility: LogP -0.126 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 13 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 4 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 15.0932
nHD 1 BPOL 5.74883
QED 0.467
Synth 2.466
Natural Product Likeliness 1.701
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.011
CACO-2 -4.77
MDCK 0.0000152
BBB 0.32
PPB 0.83685
VDSS 0.603
FU 0.0780761
CYP1A2-inh 0.367
CYP1A2-sub 0.237
CYP2c19-inh 0.093
CYP2c19-sub 0.127
CYP2c9-inh 0.075
CYP2c9-sub 0.514
CYP2d6-inh 0.017
CYP2d6-sub 0.215
CYP3a4-inh 0.006
CYP3a4-sub 0.187
CL 2.528
T12 0.862
hERG 0.003
Ames 0.653
ROA 0.802
SkinSen 0.938
Carcinogencity 0.833
EI 0.988
Respiratory 0.97
NR-Aromatase 0.272
Antiviral No
Prediction 0.930027