Chemoinformaics analysis of 2,5,9-Trimethyldecane


Molecular Weight 184.367 nRot 7
Heavy Atom Molecular Weight 156.143 nRig 0
Exact Molecular Weight 184.219 nRing 0
Solubility: LogS -6.411 nHRing 0
Solubility: LogP 6.276 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 0.528
Synth 2.48
Natural Product Likeliness 1.012
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.005
HIA 0.004
CACO-2 -4.32
MDCK 0.0000149
BBB 0.499
PPB 0.976936
VDSS 2.491
FU 0.0254644
CYP1A2-inh 0.42
CYP1A2-sub 0.284
CYP2c19-inh 0.453
CYP2c19-sub 0.873
CYP2c9-inh 0.624
CYP2c9-sub 0.958
CYP2d6-inh 0.017
CYP2d6-sub 0.048
CYP3a4-inh 0.071
CYP3a4-sub 0.166
CL 7.649
T12 0.113
hERG 0.021
Ames 0.004
ROA 0.034
SkinSen 0.698
Carcinogencity 0.056
EI 0.98
Respiratory 0.153
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.571356