Chemoinformaics analysis of Ethyl pentadecanoate


Molecular Weight 270.457 nRot 14
Heavy Atom Molecular Weight 236.185 nRig 1
Exact Molecular Weight 270.256 nRing 0
Solubility: LogS -6.607 nHRing 0
Solubility: LogP 7.011 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 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 52.665
nHD 0 BPOL 36.713
QED 0.301
Synth 1.729
Natural Product Likeliness 0.128
NR-PPAR-gamma 0.144
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.049
Pgp-sub 0.001
HIA 0.001
CACO-2 -4.718
MDCK 0.0000177
BBB 0.178
PPB 0.973361
VDSS 1.912
FU 0.0156122
CYP1A2-inh 0.714
CYP1A2-sub 0.196
CYP2c19-inh 0.532
CYP2c19-sub 0.067
CYP2c9-inh 0.312
CYP2c9-sub 0.924
CYP2d6-inh 0.161
CYP2d6-sub 0.05
CYP3a4-inh 0.356
CYP3a4-sub 0.078
CL 4.832
T12 0.279
hERG 0.228
Ames 0.006
ROA 0.038
SkinSen 0.952
Carcinogencity 0.069
EI 0.971
Respiratory 0.896
NR-Aromatase 0.053
Antiviral Yes
Prediction 0.748932