Chemoinformaics analysis of Ethyl tetradecanoate


Molecular Weight 256.43 nRot 13
Heavy Atom Molecular Weight 224.174 nRig 3
Exact Molecular Weight 256.24 nRing 0
Solubility: LogS -2.326 nHRing 0
Solubility: LogP 2.842 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 0.325
Synth 3.002
Natural Product Likeliness 2.303
NR-PPAR-gamma 0.525
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.009
HIA 0.004
CACO-2 -4.401
MDCK 0.0000216
BBB 0.991
PPB 0.398481
VDSS 1.292
FU 0.459459
CYP1A2-inh 0.357
CYP1A2-sub 0.285
CYP2c19-inh 0.057
CYP2c19-sub 0.179
CYP2c9-inh 0.015
CYP2c9-sub 0.856
CYP2d6-inh 0.037
CYP2d6-sub 0.465
CYP3a4-inh 0.122
CYP3a4-sub 0.123
CL 10.813
T12 0.725
hERG 0.014
Ames 0.915
ROA 0.008
SkinSen 0.978
Carcinogencity 0.2
EI 0.995
Respiratory 0.909
NR-Aromatase 0.034
Antiviral Yes
Prediction 0.706324