Chemoinformaics analysis of 2,4-Dimethyldodecane


Molecular Weight 198.394 nRot 9
Heavy Atom Molecular Weight 168.154 nRig 0
Exact Molecular Weight 198.235 nRing 0
Solubility: LogS -6.804 nHRing 0
Solubility: LogP 6.808 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 2.311
Natural Product Likeliness 0.761
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.01
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.43
MDCK 0.00000926
BBB 0.407
PPB 0.978471
VDSS 3.091
FU 0.022375
CYP1A2-inh 0.62
CYP1A2-sub 0.215
CYP2c19-inh 0.527
CYP2c19-sub 0.568
CYP2c9-inh 0.397
CYP2c9-sub 0.943
CYP2d6-inh 0.047
CYP2d6-sub 0.037
CYP3a4-inh 0.179
CYP3a4-sub 0.113
CL 6.987
T12 0.098
hERG 0.051
Ames 0.004
ROA 0.029
SkinSen 0.889
Carcinogencity 0.039
EI 0.968
Respiratory 0.305
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.741644