Chemoinformaics analysis of 2,6,8-Trimethyldecane


Molecular Weight 184.367 nRot 7
Heavy Atom Molecular Weight 156.143 nRig 3
Exact Molecular Weight 184.219 nRing 0
Solubility: LogS -4.311 nHRing 0
Solubility: LogP 5.021 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 0.278
Synth 2.617
Natural Product Likeliness 1.783
NR-PPAR-gamma 0.082
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.352
Pgp-sub 0.003
HIA 0.005
CACO-2 -4.67
MDCK 0.0000178
BBB 0.994
PPB 0.872877
VDSS 2.448
FU 0.0588708
CYP1A2-inh 0.774
CYP1A2-sub 0.507
CYP2c19-inh 0.483
CYP2c19-sub 0.567
CYP2c9-inh 0.253
CYP2c9-sub 0.915
CYP2d6-inh 0.21
CYP2d6-sub 0.766
CYP3a4-inh 0.46
CYP3a4-sub 0.15
CL 2.875
T12 0.376
hERG 0.121
Ames 0.759
ROA 0.628
SkinSen 0.989
Carcinogencity 0.64
EI 0.978
Respiratory 0.964
NR-Aromatase 0.677
Antiviral Yes
Prediction 0.571356