Chemoinformaics analysis of Methyl 5-hexenoate


Molecular Weight 128.171 nRot 4
Heavy Atom Molecular Weight 116.075 nRig 2
Exact Molecular Weight 128.084 nRing 0
Solubility: LogS -1.847 nHRing 0
Solubility: LogP 1.853 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 21.2955
nHD 0 BPOL 14.6425
QED 0.326
Synth 2.044
Natural Product Likeliness 0.962
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.307
MDCK 0.0000367
BBB 0.999
PPB 0.621759
VDSS 0.752
FU 0.637573
CYP1A2-inh 0.694
CYP1A2-sub 0.628
CYP2c19-inh 0.263
CYP2c19-sub 0.829
CYP2c9-inh 0.037
CYP2c9-sub 0.724
CYP2d6-inh 0.017
CYP2d6-sub 0.553
CYP3a4-inh 0.068
CYP3a4-sub 0.269
CL 9.741
T12 0.878
hERG 0.014
Ames 0.041
ROA 0.448
SkinSen 0.892
Carcinogencity 0.651
EI 0.977
Respiratory 0.431
NR-Aromatase 0.013
Antiviral No
Prediction 0.951486