Chemoinformaics analysis of 2,6-Dimethylundecane


Molecular Weight 184.367 nRot 8
Heavy Atom Molecular Weight 156.143 nRig 1
Exact Molecular Weight 184.219 nRing 0
Solubility: LogS -2.072 nHRing 0
Solubility: LogP 2.281 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 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 40.3802
nHD 0 BPOL 28.0898
QED 0.542
Synth 1.744
Natural Product Likeliness 0.17
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.177
MDCK 0.0000382
BBB 0.988
PPB 0.531689
VDSS 0.758
FU 0.589693
CYP1A2-inh 0.918
CYP1A2-sub 0.224
CYP2c19-inh 0.459
CYP2c19-sub 0.802
CYP2c9-inh 0.288
CYP2c9-sub 0.459
CYP2d6-inh 0.009
CYP2d6-sub 0.157
CYP3a4-inh 0.022
CYP3a4-sub 0.275
CL 11.388
T12 0.827
hERG 0.013
Ames 0.01
ROA 0.053
SkinSen 0.721
Carcinogencity 0.168
EI 0.99
Respiratory 0.054
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.581317