Chemoinformaics analysis of 2,2,3-Trimethylhexane


Molecular Weight 128.259 nRot 2
Heavy Atom Molecular Weight 108.099 nRig 0
Exact Molecular Weight 128.156 nRing 0
Solubility: LogS -5.043 nHRing 0
Solubility: LogP 4.82 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 0 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 9 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 28.3659
nHD 0 BPOL 20.0641
QED 0.534
Synth 2.707
Natural Product Likeliness 0.417
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.102
Pgp-sub 0.001
HIA 0.011
CACO-2 -4.253
MDCK 0.0000169
BBB 0.855
PPB 0.950069
VDSS 2.175
FU 0.0926872
CYP1A2-inh 0.624
CYP1A2-sub 0.778
CYP2c19-inh 0.296
CYP2c19-sub 0.915
CYP2c9-inh 0.233
CYP2c9-sub 0.856
CYP2d6-inh 0.015
CYP2d6-sub 0.403
CYP3a4-inh 0.065
CYP3a4-sub 0.297
CL 8.938
T12 0.264
hERG 0.014
Ames 0.003
ROA 0.058
SkinSen 0.245
Carcinogencity 0.033
EI 0.973
Respiratory 0.394
NR-Aromatase 0.004
Antiviral No
Prediction 0.934314