Chemoinformaics analysis of 2,2,3,3-Tetramethylhexane


Molecular Weight 142.286 nRot 2
Heavy Atom Molecular Weight 120.11 nRig 1
Exact Molecular Weight 142.172 nRing 0
Solubility: LogS -7.713 nHRing 0
Solubility: LogP 12.006 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 0 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 10 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 31.3694
nHD 0 BPOL 22.0706
QED 0.096
Synth 2.647
Natural Product Likeliness 0.394
NR-PPAR-gamma 0.017
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.002
CACO-2 -5.127
MDCK 0.00000568
BBB 0.008
PPB 0.984467
VDSS 3.594
FU 0.00926705
CYP1A2-inh 0.053
CYP1A2-sub 0.136
CYP2c19-inh 0.135
CYP2c19-sub 0.049
CYP2c9-inh 0.045
CYP2c9-sub 0.95
CYP2d6-inh 0.061
CYP2d6-sub 0.009
CYP3a4-inh 0.212
CYP3a4-sub 0.025
CL 5.085
T12 0.025
hERG 0.556
Ames 0.003
ROA 0.011
SkinSen 0.976
Carcinogencity 0.025
EI 0.912
Respiratory 0.602
NR-Aromatase 0.064
Antiviral No
Prediction 0.905617