Chemoinformaics analysis of Methyl hexadec-9-enoate


Molecular Weight 268.441 nRot 13
Heavy Atom Molecular Weight 236.185 nRig 2
Exact Molecular Weight 268.24 nRing 0
Solubility: LogS -6.339 nHRing 0
Solubility: LogP 6.65 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 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 51.3314
nHD 0 BPOL 34.7066
QED 0.253
Synth 2.044
Natural Product Likeliness 0.804
NR-PPAR-gamma 0.234
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.007
Pgp-sub 0.009
HIA 0.004
CACO-2 -4.615
MDCK 0.0000186
BBB 0.3
PPB 0.970555
VDSS 2.411
FU 0.0203927
CYP1A2-inh 0.921
CYP1A2-sub 0.205
CYP2c19-inh 0.559
CYP2c19-sub 0.094
CYP2c9-inh 0.453
CYP2c9-sub 0.942
CYP2d6-inh 0.125
CYP2d6-sub 0.119
CYP3a4-inh 0.59
CYP3a4-sub 0.071
CL 6.682
T12 0.382
hERG 0.195
Ames 0.005
ROA 0.014
SkinSen 0.966
Carcinogencity 0.166
EI 0.965
Respiratory 0.755
NR-Aromatase 0.059
Antiviral Yes
Prediction 0.642868