Chemoinformaics analysis of Ethyl (E)-hept-4-enoate


Molecular Weight 156.225 nRot 5
Heavy Atom Molecular Weight 140.097 nRig 2
Exact Molecular Weight 156.115 nRing 0
Solubility: LogS -2.945 nHRing 0
Solubility: LogP 2.758 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 27.3027
nHD 0 BPOL 18.6553
QED 0.451
Synth 2.2
Natural Product Likeliness 1.259
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.017
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.293
MDCK 0.0000514
BBB 0.982
PPB 0.879911
VDSS 0.896
FU 0.11596
CYP1A2-inh 0.961
CYP1A2-sub 0.425
CYP2c19-inh 0.594
CYP2c19-sub 0.515
CYP2c9-inh 0.192
CYP2c9-sub 0.862
CYP2d6-inh 0.125
CYP2d6-sub 0.376
CYP3a4-inh 0.101
CYP3a4-sub 0.206
CL 6.25
T12 0.893
hERG 0.022
Ames 0.003
ROA 0.026
SkinSen 0.85
Carcinogencity 0.197
EI 0.984
Respiratory 0.097
NR-Aromatase 0.009
Antiviral No
Prediction 0.950222