Chemoinformaics analysis of Ethyl dodecanoate


Molecular Weight 228.376 nRot 11
Heavy Atom Molecular Weight 200.152 nRig 1
Exact Molecular Weight 228.209 nRing 0
Solubility: LogS -3.332 nHRing 0
Solubility: LogP 3.617 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 16 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 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 2 No. of Arom Bond 0
nHA 2 APOL 43.6542
nHD 0 BPOL 30.6938
QED 0.596
Synth 2.559
Natural Product Likeliness 0.648
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.014
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.331
MDCK 0.0000288
BBB 0.945
PPB 0.78156
VDSS 0.777
FU 0.197731
CYP1A2-inh 0.809
CYP1A2-sub 0.142
CYP2c19-inh 0.275
CYP2c19-sub 0.774
CYP2c9-inh 0.509
CYP2c9-sub 0.368
CYP2d6-inh 0.012
CYP2d6-sub 0.101
CYP3a4-inh 0.044
CYP3a4-sub 0.274
CL 13.426
T12 0.788
hERG 0.014
Ames 0.01
ROA 0.071
SkinSen 0.912
Carcinogencity 0.423
EI 0.98
Respiratory 0.211
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.776475