Chemoinformaics analysis of 2,6-Dimethylheptane


Molecular Weight 128.259 nRot 4
Heavy Atom Molecular Weight 108.099 nRig 0
Exact Molecular Weight 128.156 nRing 0
Solubility: LogS -4.915 nHRing 0
Solubility: LogP 4.835 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 0.544
Synth 1.724
Natural Product Likeliness 0.469
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.004
HIA 0.004
CACO-2 -4.2
MDCK 0.0000208
BBB 0.867
PPB 0.958922
VDSS 1.884
FU 0.0370171
CYP1A2-inh 0.846
CYP1A2-sub 0.509
CYP2c19-inh 0.444
CYP2c19-sub 0.871
CYP2c9-inh 0.719
CYP2c9-sub 0.941
CYP2d6-inh 0.013
CYP2d6-sub 0.069
CYP3a4-inh 0.042
CYP3a4-sub 0.196
CL 8.58
T12 0.271
hERG 0.017
Ames 0.006
ROA 0.061
SkinSen 0.381
Carcinogencity 0.085
EI 0.99
Respiratory 0.179
NR-Aromatase 0.003
Antiviral No
Prediction 0.933314