Chemoinformaics analysis of 5,6-DIMETHYLDECANE


Molecular Weight 170.34 nRot 7
Heavy Atom Molecular Weight 144.132 nRig 0
Exact Molecular Weight 170.203 nRing 0
Solubility: LogS -6.171 nHRing 0
Solubility: LogP 5.882 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 2.779
Natural Product Likeliness 0.609
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.038
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.327
MDCK 0.0000113
BBB 0.495
PPB 0.976705
VDSS 3.095
FU 0.0225995
CYP1A2-inh 0.886
CYP1A2-sub 0.863
CYP2c19-inh 0.468
CYP2c19-sub 0.893
CYP2c9-inh 0.563
CYP2c9-sub 0.789
CYP2d6-inh 0.045
CYP2d6-sub 0.097
CYP3a4-inh 0.445
CYP3a4-sub 0.236
CL 7.999
T12 0.148
hERG 0.058
Ames 0.007
ROA 0.049
SkinSen 0.681
Carcinogencity 0.048
EI 0.986
Respiratory 0.299
NR-Aromatase 0.005
Antiviral No
Prediction 0.571319