Chemoinformaics analysis of Isobutyric acid, pentadecyl ester


Molecular Weight 298.511 nRot 15
Heavy Atom Molecular Weight 260.207 nRig 1
Exact Molecular Weight 298.287 nRing 0
Solubility: LogS -6.944 nHRing 0
Solubility: LogP 7.858 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 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 58.6721
nHD 0 BPOL 40.7259
QED 0.263
Synth 1.925
Natural Product Likeliness 0.27
NR-PPAR-gamma 0.016
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.007
Pgp-sub 0.001
HIA 0.001
CACO-2 -4.798
MDCK 0.0000143
BBB 0.16
PPB 0.976338
VDSS 1.933
FU 0.0189251
CYP1A2-inh 0.232
CYP1A2-sub 0.197
CYP2c19-inh 0.424
CYP2c19-sub 0.087
CYP2c9-inh 0.171
CYP2c9-sub 0.913
CYP2d6-inh 0.171
CYP2d6-sub 0.062
CYP3a4-inh 0.302
CYP3a4-sub 0.093
CL 4.252
T12 0.109
hERG 0.274
Ames 0.004
ROA 0.035
SkinSen 0.942
Carcinogencity 0.056
EI 0.981
Respiratory 0.771
NR-Aromatase 0.093
Antiviral Yes
Prediction 0.603984