Chemoinformaics analysis of 2,2,3,3-Tetramethylbutane


Molecular Weight 114.232 nRot 0
Heavy Atom Molecular Weight 96.088 nRig 6
Exact Molecular Weight 114.141 nRing 0
Solubility: LogS -2.751 nHRing 0
Solubility: LogP 2.526 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 25.3623
nHD 0 BPOL 18.0577
QED 0.556
Synth 3.599
Natural Product Likeliness 2.294
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.015
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.482
MDCK 0.0000285
BBB 0.506
PPB 0.914936
VDSS 1.247
FU 0.133252
CYP1A2-inh 0.071
CYP1A2-sub 0.167
CYP2c19-inh 0.138
CYP2c19-sub 0.859
CYP2c9-inh 0.09
CYP2c9-sub 0.254
CYP2d6-inh 0.006
CYP2d6-sub 0.544
CYP3a4-inh 0.021
CYP3a4-sub 0.377
CL 6.232
T12 0.557
hERG 0.013
Ames 0.032
ROA 0.14
SkinSen 0.945
Carcinogencity 0.844
EI 0.979
Respiratory 0.96
NR-Aromatase 0.008
Antiviral No
Prediction 0.938385