Chemoinformaics analysis of 13-Tetradecanolide


Molecular Weight 226.36 nRot 0
Heavy Atom Molecular Weight 200.152 nRig 15
Exact Molecular Weight 226.193 nRing 1
Solubility: LogS -5.379 nHRing 1
Solubility: LogP 5.21 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 1
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 1
No. of Carbon atom 14 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 42.3206
nHD 0 BPOL 28.6874
QED 0.578
Synth 2.856
Natural Product Likeliness 1.11
NR-PPAR-gamma 0.773
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.43
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.677
MDCK 0.0000314
BBB 0.594
PPB 0.966764
VDSS 0.921
FU 0.0239405
CYP1A2-inh 0.855
CYP1A2-sub 0.197
CYP2c19-inh 0.435
CYP2c19-sub 0.067
CYP2c9-inh 0.358
CYP2c9-sub 0.933
CYP2d6-inh 0.031
CYP2d6-sub 0.082
CYP3a4-inh 0.317
CYP3a4-sub 0.11
CL 5.135
T12 0.463
hERG 0.029
Ames 0.008
ROA 0.021
SkinSen 0.955
Carcinogencity 0.275
EI 0.946
Respiratory 0.459
NR-Aromatase 0.063
Antiviral Yes
Prediction 0.810564