Chemoinformaics analysis of MYRISTIC-ACID-ETHYL-ESTER


Molecular Weight 226.36 nRot 11
Heavy Atom Molecular Weight 200.152 nRig 2
Exact Molecular Weight 226.193 nRing 0
Solubility: LogS -4.009 nHRing 0
Solubility: LogP 5.274 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 1 APOL 42.3206
nHD 1 BPOL 26.9514
QED 0.414
Synth 2.032
Natural Product Likeliness 1.176
NR-PPAR-gamma 0.976
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.806
MDCK 0.0000279
BBB 0.479
PPB 0.978159
VDSS 0.42
FU 0.0179667
CYP1A2-inh 0.15
CYP1A2-sub 0.196
CYP2c19-inh 0.038
CYP2c19-sub 0.227
CYP2c9-inh 0.28
CYP2c9-sub 0.985
CYP2d6-inh 0.006
CYP2d6-sub 0.11
CYP3a4-inh 0.026
CYP3a4-sub 0.026
CL 2.679
T12 0.769
hERG 0.019
Ames 0.005
ROA 0.023
SkinSen 0.931
Carcinogencity 0.139
EI 0.982
Respiratory 0.578
NR-Aromatase 0.047
Antiviral Yes
Prediction 0.78699