Chemoinformaics analysis of Ethyl tridecanoate


Molecular Weight 242.403 nRot 12
Heavy Atom Molecular Weight 212.163 nRig 1
Exact Molecular Weight 242.225 nRing 0
Solubility: LogS -6.058 nHRing 0
Solubility: LogP 6.051 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 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 15 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 46.6578
nHD 0 BPOL 32.7002
QED 0.361
Synth 1.675
Natural Product Likeliness 0.143
NR-PPAR-gamma 0.127
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.254
Pgp-sub 0.002
HIA 0.001
CACO-2 -4.624
MDCK 0.0000205
BBB 0.307
PPB 0.972134
VDSS 1.346
FU 0.0179654
CYP1A2-inh 0.916
CYP1A2-sub 0.207
CYP2c19-inh 0.63
CYP2c19-sub 0.083
CYP2c9-inh 0.45
CYP2c9-sub 0.906
CYP2d6-inh 0.114
CYP2d6-sub 0.062
CYP3a4-inh 0.374
CYP3a4-sub 0.099
CL 5.384
T12 0.41
hERG 0.181
Ames 0.006
ROA 0.045
SkinSen 0.947
Carcinogencity 0.093
EI 0.977
Respiratory 0.836
NR-Aromatase 0.039
Antiviral Yes
Prediction 0.739978