Chemoinformaics analysis of Ethyl nonadecanoate


Molecular Weight 326.565 nRot 18
Heavy Atom Molecular Weight 284.229 nRig 1
Exact Molecular Weight 326.318 nRing 0
Solubility: LogS -7.03 nHRing 0
Solubility: LogP 8.695 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 65 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 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 64.6793
nHD 0 BPOL 44.7387
QED 0.196
Synth 1.778
Natural Product Likeliness 0.106
NR-PPAR-gamma 0.101
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.903
MDCK 0.0000129
BBB 0.064
PPB 0.972689
VDSS 2.765
FU 0.0136543
CYP1A2-inh 0.203
CYP1A2-sub 0.174
CYP2c19-inh 0.349
CYP2c19-sub 0.058
CYP2c9-inh 0.123
CYP2c9-sub 0.945
CYP2d6-inh 0.284
CYP2d6-sub 0.031
CYP3a4-inh 0.276
CYP3a4-sub 0.05
CL 4.425
T12 0.142
hERG 0.315
Ames 0.005
ROA 0.026
SkinSen 0.962
Carcinogencity 0.043
EI 0.948
Respiratory 0.891
NR-Aromatase 0.089
Antiviral No
Prediction 0.57003