Chemoinformaics analysis of 3-Ethyl-5-(2-Ethylbutyl) Octadecane


Molecular Weight 366.718 nRot 20
Heavy Atom Molecular Weight 312.286 nRig 0
Exact Molecular Weight 366.423 nRing 0
Solubility: LogS -7.867 nHRing 0
Solubility: LogP 11.071 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 80 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 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 79.4268
nHD 0 BPOL 54.1732
QED 0.188
Synth 2.275
Natural Product Likeliness 0.489
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.01
HIA 0.002
CACO-2 -5.013
MDCK 0.00000545
BBB 0.008
PPB 0.977139
VDSS 3.589
FU 0.00712407
CYP1A2-inh 0.056
CYP1A2-sub 0.184
CYP2c19-inh 0.283
CYP2c19-sub 0.071
CYP2c9-inh 0.062
CYP2c9-sub 0.962
CYP2d6-inh 0.09
CYP2d6-sub 0.019
CYP3a4-inh 0.195
CYP3a4-sub 0.061
CL 5.321
T12 0.013
hERG 0.35
Ames 0.001
ROA 0.009
SkinSen 0.686
Carcinogencity 0.01
EI 0.931
Respiratory 0.048
NR-Aromatase 0.022
Antiviral No
Prediction 0.686387