Chemoinformaics analysis of 2,6-Dimethyldecane


Molecular Weight 170.34 nRot 7
Heavy Atom Molecular Weight 144.132 nRig 0
Exact Molecular Weight 170.203 nRing 0
Solubility: LogS -6.141 nHRing 0
Solubility: LogP 6.06 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 37.3766
nHD 0 BPOL 26.0834
QED 0.522
Synth 2.353
Natural Product Likeliness 0.822
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.005
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.301
MDCK 0.0000131
BBB 0.495
PPB 0.976477
VDSS 2.724
FU 0.0242055
CYP1A2-inh 0.814
CYP1A2-sub 0.332
CYP2c19-inh 0.543
CYP2c19-sub 0.82
CYP2c9-inh 0.556
CYP2c9-sub 0.931
CYP2d6-inh 0.048
CYP2d6-sub 0.058
CYP3a4-inh 0.1
CYP3a4-sub 0.141
CL 7.216
T12 0.131
hERG 0.033
Ames 0.005
ROA 0.033
SkinSen 0.787
Carcinogencity 0.053
EI 0.977
Respiratory 0.307
NR-Aromatase 0.005
Antiviral No
Prediction 0.574319