Chemoinformaics analysis of Ethyl octadec-2-enoate


Molecular Weight 310.522 nRot 16
Heavy Atom Molecular Weight 272.218 nRig 2
Exact Molecular Weight 310.287 nRing 0
Solubility: LogS -6.835 nHRing 0
Solubility: LogP 7.863 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 60 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 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 20 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 60.3421
nHD 0 BPOL 40.7259
QED 0.183
Synth 2.173
Natural Product Likeliness 0.794
NR-PPAR-gamma 0.072
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.004
HIA 0.002
CACO-2 -4.707
MDCK 0.0000169
BBB 0.097
PPB 0.977463
VDSS 2.695
FU 0.0178096
CYP1A2-inh 0.617
CYP1A2-sub 0.172
CYP2c19-inh 0.498
CYP2c19-sub 0.058
CYP2c9-inh 0.318
CYP2c9-sub 0.933
CYP2d6-inh 0.194
CYP2d6-sub 0.056
CYP3a4-inh 0.371
CYP3a4-sub 0.059
CL 5.334
T12 0.189
hERG 0.166
Ames 0.005
ROA 0.016
SkinSen 0.97
Carcinogencity 0.134
EI 0.975
Respiratory 0.525
NR-Aromatase 0.118
Antiviral No
Prediction 0.526842