Chemoinformaics analysis of 2,6-Dimethylcyclohexanone


Molecular Weight 126.199 nRot 0
Heavy Atom Molecular Weight 112.087 nRig 7
Exact Molecular Weight 126.104 nRing 1
Solubility: LogS -0.915 nHRing 0
Solubility: LogP 1.669 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 14 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 1 No. of Arom Bond 0
nHA 1 APOL 23.4971
nHD 0 BPOL 14.9129
QED 0.485
Synth 3.255
Natural Product Likeliness 0.968
NR-PPAR-gamma 0.074
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.324
MDCK 0.0000182
BBB 0.99
PPB 0.787871
VDSS 1.517
FU 0.296058
CYP1A2-inh 0.331
CYP1A2-sub 0.872
CYP2c19-inh 0.082
CYP2c19-sub 0.826
CYP2c9-inh 0.032
CYP2c9-sub 0.585
CYP2d6-inh 0.015
CYP2d6-sub 0.724
CYP3a4-inh 0.043
CYP3a4-sub 0.322
CL 11.964
T12 0.813
hERG 0.027
Ames 0.056
ROA 0.448
SkinSen 0.391
Carcinogencity 0.46
EI 0.983
Respiratory 0.32
NR-Aromatase 0.006
Antiviral No
Prediction 0.957439