Chemoinformaics analysis of 2,6,6-Trimethyl-2-cyclohexene-1,4-dione


Molecular Weight 152.193 nRot 0
Heavy Atom Molecular Weight 140.097 nRig 27
Exact Molecular Weight 152.084 nRing 1
Solubility: LogS -3.589 nHRing 0
Solubility: LogP 3.339 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 11 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 24.6355
nHD 0 BPOL 13.7745
QED 0.361
Synth 5.094
Natural Product Likeliness 3.178
NR-PPAR-gamma 0.788
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.002
HIA 0.413
CACO-2 -5.439
MDCK 0.0000164
BBB 0.422
PPB 0.940577
VDSS 0.48
FU 0.0729369
CYP1A2-inh 0.002
CYP1A2-sub 0.29
CYP2c19-inh 0.003
CYP2c19-sub 0.881
CYP2c9-inh 0.028
CYP2c9-sub 0.236
CYP2d6-inh 0.003
CYP2d6-sub 0.141
CYP3a4-inh 0.071
CYP3a4-sub 0.126
CL 2.446
T12 0.068
hERG 0.002
Ames 0.035
ROA 0.154
SkinSen 0.008
Carcinogencity 0.035
EI 0.012
Respiratory 0.852
NR-Aromatase 0.898
Antiviral No
Prediction 0.913933