Chemoinformaics analysis of 2,4,6-Trimethyloctane


Molecular Weight 156.313 nRot 5
Heavy Atom Molecular Weight 132.121 nRig 2
Exact Molecular Weight 156.188 nRing 0
Solubility: LogS -4.315 nHRing 0
Solubility: LogP 5.11 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 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 0 No. of Arom Bond 0
nHA 0 APOL 34.373
nHD 0 BPOL 24.077
QED 0.331
Synth 2.642
Natural Product Likeliness 1.061
NR-PPAR-gamma 0.419
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.005
HIA 0.004
CACO-2 -4.645
MDCK 0.0000248
BBB 0.922
PPB 0.955942
VDSS 1.164
FU 0.0313298
CYP1A2-inh 0.825
CYP1A2-sub 0.437
CYP2c19-inh 0.623
CYP2c19-sub 0.103
CYP2c9-inh 0.441
CYP2c9-sub 0.667
CYP2d6-inh 0.035
CYP2d6-sub 0.077
CYP3a4-inh 0.289
CYP3a4-sub 0.136
CL 9.935
T12 0.455
hERG 0.146
Ames 0.015
ROA 0.013
SkinSen 0.947
Carcinogencity 0.151
EI 0.975
Respiratory 0.622
NR-Aromatase 0.474
Antiviral No
Prediction 0.723663