Chemoinformaics analysis of 2,3,4-Trimethylhexane


Molecular Weight 128.259 nRot 3
Heavy Atom Molecular Weight 108.099 nRig 0
Exact Molecular Weight 128.156 nRing 0
Solubility: LogS -6.168 nHRing 0
Solubility: LogP 6.169 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 0.453
Synth 1.195
Natural Product Likeliness 0.222
NR-PPAR-gamma 0.028
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.006
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.471
MDCK 0.0000125
BBB 0.627
PPB 0.975653
VDSS 3.205
FU 0.0221269
CYP1A2-inh 0.91
CYP1A2-sub 0.323
CYP2c19-inh 0.583
CYP2c19-sub 0.328
CYP2c9-inh 0.303
CYP2c9-sub 0.92
CYP2d6-inh 0.085
CYP2d6-sub 0.097
CYP3a4-inh 0.151
CYP3a4-sub 0.083
CL 5.168
T12 0.179
hERG 0.123
Ames 0.008
ROA 0.054
SkinSen 0.918
Carcinogencity 0.053
EI 0.968
Respiratory 0.585
NR-Aromatase 0.015
Antiviral No
Prediction 0.934314