Chemoinformaics analysis of isobutyl undecyl ester


Molecular Weight 376.537 nRot 14
Heavy Atom Molecular Weight 340.249 nRig 8
Exact Molecular Weight 376.261 nRing 1
Solubility: LogS -5.841 nHRing 0
Solubility: LogP 7.384 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 63 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 65.6226
nHD 0 BPOL 41.3235
QED 0.287
Synth 2.008
Natural Product Likeliness -0.135
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.979
Pgp-sub 0.001
HIA 0.001
CACO-2 -4.749
MDCK 0.0000176
BBB 0.017
PPB 0.982705
VDSS 1.759
FU 0.0150795
CYP1A2-inh 0.136
CYP1A2-sub 0.191
CYP2c19-inh 0.651
CYP2c19-sub 0.055
CYP2c9-inh 0.22
CYP2c9-sub 0.859
CYP2d6-inh 0.142
CYP2d6-sub 0.027
CYP3a4-inh 0.281
CYP3a4-sub 0.074
CL 7.635
T12 0.103
hERG 0.176
Ames 0.004
ROA 0.003
SkinSen 0.94
Carcinogencity 0.292
EI 0.984
Respiratory 0.056
NR-Aromatase 0.11
Antiviral Yes
Prediction 0.813478