Chemoinformaics analysis of 2-Hexadecenoic acid, methyl ester, (E)-


Molecular Weight 268.441 nRot 13
Heavy Atom Molecular Weight 236.185 nRig 2
Exact Molecular Weight 268.24 nRing 0
Solubility: LogS -6.395 nHRing 0
Solubility: LogP 6.776 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 2.154
Natural Product Likeliness 1.036
NR-PPAR-gamma 0.047
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.005
HIA 0.005
CACO-2 -4.629
MDCK 0.0000182
BBB 0.381
PPB 0.971688
VDSS 1.762
FU 0.0199061
CYP1A2-inh 0.89
CYP1A2-sub 0.192
CYP2c19-inh 0.586
CYP2c19-sub 0.072
CYP2c9-inh 0.427
CYP2c9-sub 0.937
CYP2d6-inh 0.052
CYP2d6-sub 0.109
CYP3a4-inh 0.52
CYP3a4-sub 0.07
CL 6.296
T12 0.34
hERG 0.165
Ames 0.006
ROA 0.016
SkinSen 0.965
Carcinogencity 0.263
EI 0.979
Respiratory 0.692
NR-Aromatase 0.038
Antiviral Yes
Prediction 0.642868