Chemoinformaics analysis of 5,5-Dimethyl-1,3-cyclohexanedione


Molecular Weight 140.182 nRot 0
Heavy Atom Molecular Weight 128.086 nRig 1
Exact Molecular Weight 140.084 nRing 1
Solubility: LogS -3.01 nHRing 0
Solubility: LogP 3.687 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 22.9655
nHD 0 BPOL 13.7745
QED 0.596
Synth 2.655
Natural Product Likeliness 1.639
NR-PPAR-gamma 0.255
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.014
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.248
MDCK 0.0000277
BBB 0.874
PPB 0.928109
VDSS 1.075
FU 0.0638055
CYP1A2-inh 0.223
CYP1A2-sub 0.119
CYP2c19-inh 0.033
CYP2c19-sub 0.834
CYP2c9-inh 0.091
CYP2c9-sub 0.904
CYP2d6-inh 0.024
CYP2d6-sub 0.19
CYP3a4-inh 0.114
CYP3a4-sub 0.264
CL 5.385
T12 0.552
hERG 0.008
Ames 0.006
ROA 0.008
SkinSen 0.84
Carcinogencity 0.284
EI 0.971
Respiratory 0.036
NR-Aromatase 0.004
Antiviral No
Prediction 0.950184