Chemoinformaics analysis of Ethyl 9-heptadecenoate


Molecular Weight 410.419 nRot 7
Heavy Atom Molecular Weight 384.211 nRig 15
Exact Molecular Weight 410.158 nRing 2
Solubility: LogS -1.693 nHRing 0
Solubility: LogP 1.865 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 55 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 29 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 9 No. of Arom Bond 6
nHA 9 APOL 57.9546
nHD 5 BPOL 31.2914
QED 0.188
Synth 3.906
Natural Product Likeliness 1.865
NR-PPAR-gamma 0.398
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.995
HIA 0.681
CACO-2 -5.896
MDCK 0.0000314
BBB 0.3
PPB 0.915629
VDSS 1.696
FU 0.0772091
CYP1A2-inh 0.197
CYP1A2-sub 0.088
CYP2c19-inh 0.141
CYP2c19-sub 0.081
CYP2c9-inh 0.537
CYP2c9-sub 0.862
CYP2d6-inh 0.03
CYP2d6-sub 0.168
CYP3a4-inh 0.4
CYP3a4-sub 0.128
CL 10.519
T12 0.885
hERG 0.174
Ames 0.219
ROA 0.05
SkinSen 0.608
Carcinogencity 0.23
EI 0.023
Respiratory 0.055
NR-Aromatase 0.887
Antiviral Yes
Prediction 0.653025