Chemoinformaics analysis of Methyl 2-methylhexacosanoate


Molecular Weight 424.754 nRot 24
Heavy Atom Molecular Weight 368.306 nRig 24
Exact Molecular Weight 424.428 nRing 0
Solubility: LogS -3.448 nHRing 0
Solubility: LogP 1.94 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 86 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 85.7044
nHD 0 BPOL 58.7836
QED 0.811
Synth 5.844
Natural Product Likeliness 1.808
NR-PPAR-gamma 0.184
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.063
Pgp-sub 0.527
HIA 0.008
CACO-2 -5.008
MDCK 0.0000225
BBB 0.993
PPB 0.436098
VDSS 6
FU 0.549147
CYP1A2-inh 0.05
CYP1A2-sub 0.198
CYP2c19-inh 0.036
CYP2c19-sub 0.927
CYP2c9-inh 0.018
CYP2c9-sub 0.104
CYP2d6-inh 0.775
CYP2d6-sub 0.89
CYP3a4-inh 0.245
CYP3a4-sub 0.784
CL 5.17
T12 0.07
hERG 0.341
Ames 0.256
ROA 0.874
SkinSen 0.226
Carcinogencity 0.933
EI 0.011
Respiratory 0.984
NR-Aromatase 0.878
Antiviral Yes
Prediction 0.523485