Chemoinformaics analysis of 2,6,6-Trimethyl-2-hydroxycyclohexanone


Molecular Weight 156.225 nRot 0
Heavy Atom Molecular Weight 140.097 nRig 7
Exact Molecular Weight 156.115 nRing 1
Solubility: LogS -1.002 nHRing 0
Solubility: LogP 1.404 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 27.3027
nHD 1 BPOL 16.9193
QED 0.577
Synth 3.452
Natural Product Likeliness 2.153
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.518
MDCK 0.000022
BBB 0.935
PPB 0.58189
VDSS 0.847
FU 0.55709
CYP1A2-inh 0.015
CYP1A2-sub 0.904
CYP2c19-inh 0.169
CYP2c19-sub 0.886
CYP2c9-inh 0.03
CYP2c9-sub 0.756
CYP2d6-inh 0.007
CYP2d6-sub 0.264
CYP3a4-inh 0.032
CYP3a4-sub 0.301
CL 5.918
T12 0.779
hERG 0.005
Ames 0.342
ROA 0.083
SkinSen 0.123
Carcinogencity 0.507
EI 0.904
Respiratory 0.931
NR-Aromatase 0.013
Antiviral No
Prediction 0.919247