Chemoinformaics analysis of Ethyl heptadecanoate


Molecular Weight 298.511 nRot 16
Heavy Atom Molecular Weight 260.207 nRig 1
Exact Molecular Weight 298.287 nRing 0
Solubility: LogS -6.874 nHRing 0
Solubility: LogP 7.873 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 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 58.6721
nHD 0 BPOL 40.7259
QED 0.243
Synth 1.784
Natural Product Likeliness 0.116
NR-PPAR-gamma 0.127
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.009
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.81
MDCK 0.0000155
BBB 0.108
PPB 0.974414
VDSS 2.402
FU 0.0145634
CYP1A2-inh 0.381
CYP1A2-sub 0.185
CYP2c19-inh 0.441
CYP2c19-sub 0.062
CYP2c9-inh 0.187
CYP2c9-sub 0.937
CYP2d6-inh 0.216
CYP2d6-sub 0.039
CYP3a4-inh 0.318
CYP3a4-sub 0.062
CL 4.519
T12 0.197
hERG 0.269
Ames 0.005
ROA 0.032
SkinSen 0.958
Carcinogencity 0.052
EI 0.962
Respiratory 0.9
NR-Aromatase 0.074
Antiviral Yes
Prediction 0.717476