Chemoinformaics analysis of 6,6,7-Trimethyl-octane-2,5-dione


Molecular Weight 184.279 nRot 5
Heavy Atom Molecular Weight 164.119 nRig 2
Exact Molecular Weight 184.146 nRing 0
Solubility: LogS -1.695 nHRing 0
Solubility: LogP 1.619 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 33.3099
nHD 0 BPOL 21.8001
QED 0.658
Synth 2.721
Natural Product Likeliness 0.598
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.609
Pgp-sub 0.008
HIA 0.01
CACO-2 -4.607
MDCK 0.0000219
BBB 0.978
PPB 0.763334
VDSS 0.564
FU 0.401758
CYP1A2-inh 0.138
CYP1A2-sub 0.842
CYP2c19-inh 0.178
CYP2c19-sub 0.944
CYP2c9-inh 0.097
CYP2c9-sub 0.963
CYP2d6-inh 0.008
CYP2d6-sub 0.82
CYP3a4-inh 0.013
CYP3a4-sub 0.299
CL 7.453
T12 0.826
hERG 0.004
Ames 0.024
ROA 0.03
SkinSen 0.114
Carcinogencity 0.064
EI 0.96
Respiratory 0.197
NR-Aromatase 0.006
Antiviral No
Prediction 0.730341