Chemoinformaics analysis of Isovaleric acid, tetradecyl ester


Molecular Weight 298.511 nRot 15
Heavy Atom Molecular Weight 260.207 nRig 1
Exact Molecular Weight 298.287 nRing 0
Solubility: LogS -6.98 nHRing 0
Solubility: LogP 7.764 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 1.927
Natural Product Likeliness 0.271
NR-PPAR-gamma 0.019
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.012
Pgp-sub 0.001
HIA 0.001
CACO-2 -4.739
MDCK 0.0000143
BBB 0.166
PPB 0.975865
VDSS 2.011
FU 0.0188619
CYP1A2-inh 0.228
CYP1A2-sub 0.184
CYP2c19-inh 0.499
CYP2c19-sub 0.07
CYP2c9-inh 0.236
CYP2c9-sub 0.954
CYP2d6-inh 0.037
CYP2d6-sub 0.025
CYP3a4-inh 0.267
CYP3a4-sub 0.077
CL 6.972
T12 0.17
hERG 0.238
Ames 0.004
ROA 0.032
SkinSen 0.958
Carcinogencity 0.072
EI 0.979
Respiratory 0.818
NR-Aromatase 0.022
Antiviral Yes
Prediction 0.613609