Chemoinformaics analysis of 4,4,6-TRIMETHYLCYCLOHEX-2-EN-1-ONE


Molecular Weight 138.21 nRot 0
Heavy Atom Molecular Weight 124.098 nRig 7
Exact Molecular Weight 138.104 nRing 1
Solubility: LogS -2.528 nHRing 0
Solubility: LogP 2.574 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 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 1 No. of Arom Bond 0
nHA 1 APOL 25.1671
nHD 0 BPOL 14.9129
QED 0.501
Synth 3.501
Natural Product Likeliness 2.529
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.013
Pgp-sub 0
HIA 0.006
CACO-2 -4.417
MDCK 0.0000356
BBB 0.908
PPB 0.810107
VDSS 1.3
FU 0.250861
CYP1A2-inh 0.242
CYP1A2-sub 0.595
CYP2c19-inh 0.226
CYP2c19-sub 0.877
CYP2c9-inh 0.05
CYP2c9-sub 0.636
CYP2d6-inh 0.241
CYP2d6-sub 0.555
CYP3a4-inh 0.085
CYP3a4-sub 0.332
CL 6.161
T12 0.512
hERG 0.026
Ames 0.081
ROA 0.789
SkinSen 0.762
Carcinogencity 0.759
EI 0.982
Respiratory 0.941
NR-Aromatase 0.011
Antiviral No
Prediction 0.953797