Chemoinformaics analysis of Tetradecanoic acid, ethyl ester


Molecular Weight 256.43 nRot 13
Heavy Atom Molecular Weight 224.174 nRig 1
Exact Molecular Weight 256.24 nRing 0
Solubility: LogS -6.415 nHRing 0
Solubility: LogP 6.541 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 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 16 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 49.6614
nHD 0 BPOL 34.7066
QED 0.332
Synth 1.701
Natural Product Likeliness 0.135
NR-PPAR-gamma 0.143
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.116
Pgp-sub 0.002
HIA 0.001
CACO-2 -4.671
MDCK 0.0000189
BBB 0.232
PPB 0.972674
VDSS 1.629
FU 0.0163567
CYP1A2-inh 0.846
CYP1A2-sub 0.201
CYP2c19-inh 0.578
CYP2c19-sub 0.07
CYP2c9-inh 0.385
CYP2c9-sub 0.916
CYP2d6-inh 0.137
CYP2d6-sub 0.056
CYP3a4-inh 0.374
CYP3a4-sub 0.088
CL 5.081
T12 0.341
hERG 0.205
Ames 0.006
ROA 0.042
SkinSen 0.949
Carcinogencity 0.08
EI 0.974
Respiratory 0.87
NR-Aromatase 0.045
Antiviral Yes
Prediction 0.706324