Chemoinformaics analysis of 2,4-Dimethylhexane


Molecular Weight 114.232 nRot 3
Heavy Atom Molecular Weight 96.088 nRig 1
Exact Molecular Weight 114.141 nRing 0
Solubility: LogS -6.13 nHRing 0
Solubility: LogP 6.402 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 0.337
Synth 2.705
Natural Product Likeliness 0.594
NR-PPAR-gamma 0.922
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.886
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.593
MDCK 0.000016
BBB 0.198
PPB 0.979757
VDSS 1.987
FU 0.0133557
CYP1A2-inh 0.24
CYP1A2-sub 0.324
CYP2c19-inh 0.513
CYP2c19-sub 0.092
CYP2c9-inh 0.236
CYP2c9-sub 0.919
CYP2d6-inh 0.222
CYP2d6-sub 0.13
CYP3a4-inh 0.637
CYP3a4-sub 0.113
CL 4.05
T12 0.04
hERG 0.157
Ames 0.007
ROA 0.016
SkinSen 0.628
Carcinogencity 0.512
EI 0.96
Respiratory 0.963
NR-Aromatase 0.051
Antiviral No
Prediction 0.938385