Chemoinformaics analysis of 2,5-Dimethyldodecane


Molecular Weight 198.394 nRot 9
Heavy Atom Molecular Weight 168.154 nRig 0
Exact Molecular Weight 198.235 nRing 0
Solubility: LogS -6.762 nHRing 0
Solubility: LogP 6.985 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 43.3838
nHD 0 BPOL 30.0962
QED 0.434
Synth 2.329
Natural Product Likeliness 1.026
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.015
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.407
MDCK 0.00000998
BBB 0.341
PPB 0.978359
VDSS 2.967
FU 0.0229773
CYP1A2-inh 0.494
CYP1A2-sub 0.217
CYP2c19-inh 0.472
CYP2c19-sub 0.728
CYP2c9-inh 0.402
CYP2c9-sub 0.954
CYP2d6-inh 0.039
CYP2d6-sub 0.043
CYP3a4-inh 0.138
CYP3a4-sub 0.115
CL 6.184
T12 0.087
hERG 0.056
Ames 0.005
ROA 0.03
SkinSen 0.901
Carcinogencity 0.043
EI 0.967
Respiratory 0.291
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.735477