Chemoinformaics analysis of 1,2-Cyclohexanedione


Molecular Weight 112.128 nRot 0
Heavy Atom Molecular Weight 104.064 nRig 8
Exact Molecular Weight 112.052 nRing 1
Solubility: LogS -1.467 nHRing 0
Solubility: LogP 0.467 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 16.9583
nHD 0 BPOL 9.76166
QED 0.432
Synth 2.18
Natural Product Likeliness 0.038
NR-PPAR-gamma 0.238
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.746
Pgp-sub 0
HIA 0.008
CACO-2 -4.506
MDCK 0.0000324
BBB 0.995
PPB 0.47758
VDSS 0.337
FU 0.672059
CYP1A2-inh 0.314
CYP1A2-sub 0.512
CYP2c19-inh 0.11
CYP2c19-sub 0.338
CYP2c9-inh 0.031
CYP2c9-sub 0.455
CYP2d6-inh 0.011
CYP2d6-sub 0.237
CYP3a4-inh 0.011
CYP3a4-sub 0.223
CL 7.773
T12 0.752
hERG 0.022
Ames 0.876
ROA 0.569
SkinSen 0.896
Carcinogencity 0.519
EI 0.991
Respiratory 0.549
NR-Aromatase 0.054
Antiviral No
Prediction 0.943861