Chemoinformaics analysis of 2,2,4-trimethyloctan-3-one


Molecular Weight 170.296 nRot 4
Heavy Atom Molecular Weight 148.12 nRig 1
Exact Molecular Weight 170.167 nRing 0
Solubility: LogS -3.45 nHRing 0
Solubility: LogP 3.677 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 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 1 No. of Arom Bond 0
nHA 1 APOL 33.8414
nHD 0 BPOL 22.9386
QED 0.631
Synth 2.803
Natural Product Likeliness 0.349
NR-PPAR-gamma 0.042
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.764
Pgp-sub 0.001
HIA 0.014
CACO-2 -4.424
MDCK 0.0000139
BBB 0.888
PPB 0.946383
VDSS 1.491
FU 0.0750504
CYP1A2-inh 0.715
CYP1A2-sub 0.912
CYP2c19-inh 0.472
CYP2c19-sub 0.93
CYP2c9-inh 0.363
CYP2c9-sub 0.821
CYP2d6-inh 0.02
CYP2d6-sub 0.659
CYP3a4-inh 0.18
CYP3a4-sub 0.331
CL 9.535
T12 0.732
hERG 0.011
Ames 0.014
ROA 0.191
SkinSen 0.117
Carcinogencity 0.165
EI 0.942
Respiratory 0.912
NR-Aromatase 0.008
Antiviral No
Prediction 0.700696