Chemoinformaics analysis of Methyl 2-hexenoate


Molecular Weight 128.171 nRot 3
Heavy Atom Molecular Weight 116.075 nRig 0
Exact Molecular Weight 128.084 nRing 0
Solubility: LogS -2.309 nHRing 0
Solubility: LogP 2.967 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 0.547
Synth 1.573
Natural Product Likeliness 0.834
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.033
HIA 0.004
CACO-2 -4.264
MDCK 0.0000245
BBB 0.986
PPB 0.793082
VDSS 1.048
FU 0.275926
CYP1A2-inh 0.852
CYP1A2-sub 0.626
CYP2c19-inh 0.185
CYP2c19-sub 0.17
CYP2c9-inh 0.148
CYP2c9-sub 0.68
CYP2d6-inh 0.007
CYP2d6-sub 0.104
CYP3a4-inh 0.022
CYP3a4-sub 0.104
CL 8.609
T12 0.656
hERG 0.06
Ames 0.008
ROA 0.077
SkinSen 0.844
Carcinogencity 0.124
EI 0.985
Respiratory 0.177
NR-Aromatase 0.014
Antiviral No
Prediction 0.951486