Chemoinformaics analysis of ethyl 3-heptyl ester


Molecular Weight 343.511 nRot 7
Heavy Atom Molecular Weight 310.247 nRig 11
Exact Molecular Weight 343.251 nRing 2
Solubility: LogS -6.808 nHRing 1
Solubility: LogP 7.163 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 33 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 9
No. of Oxygen atom 2 No. of Arom Bond 10
nHA 3 APOL 61.4482
nHD 0 BPOL 37.4198
QED 0.537
Synth 2.319
Natural Product Likeliness -0.301
NR-PPAR-gamma 0.716
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.989
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.641
MDCK 0.0000124
BBB 0.834
PPB 0.991683
VDSS 2.687
FU 0.0209563
CYP1A2-inh 0.198
CYP1A2-sub 0.752
CYP2c19-inh 0.548
CYP2c19-sub 0.818
CYP2c9-inh 0.295
CYP2c9-sub 0.933
CYP2d6-inh 0.152
CYP2d6-sub 0.058
CYP3a4-inh 0.343
CYP3a4-sub 0.605
CL 5.642
T12 0.334
hERG 0.008
Ames 0.17
ROA 0.565
SkinSen 0.072
Carcinogencity 0.634
EI 0.015
Respiratory 0.899
NR-Aromatase 0.466
Antiviral No
Prediction 0.537676