Chemoinformaics analysis of Ethyl octadec-9-enoate


Molecular Weight 310.522 nRot 16
Heavy Atom Molecular Weight 272.218 nRig 2
Exact Molecular Weight 310.287 nRing 0
Solubility: LogS -6.66 nHRing 0
Solubility: LogP 7.489 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 2.071
Natural Product Likeliness 0.586
NR-PPAR-gamma 0.11
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.01
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.784
MDCK 0.0000246
BBB 0.097
PPB 0.994108
VDSS 3.673
FU 0.00968525
CYP1A2-inh 0.534
CYP1A2-sub 0.187
CYP2c19-inh 0.47
CYP2c19-sub 0.059
CYP2c9-inh 0.297
CYP2c9-sub 0.958
CYP2d6-inh 0.532
CYP2d6-sub 0.082
CYP3a4-inh 0.47
CYP3a4-sub 0.063
CL 3.231
T12 0.41
hERG 0.22
Ames 0.002
ROA 0.016
SkinSen 0.962
Carcinogencity 0.046
EI 0.947
Respiratory 0.824
NR-Aromatase 0.101
Antiviral No
Prediction 0.526842