Chemoinformaics analysis of Decyl isobutyrate


Molecular Weight 228.376 nRot 10
Heavy Atom Molecular Weight 200.152 nRig 1
Exact Molecular Weight 228.209 nRing 0
Solubility: LogS -5.539 nHRing 0
Solubility: LogP 5.558 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
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 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 43.6542
nHD 0 BPOL 30.6938
QED 0.411
Synth 1.837
Natural Product Likeliness 0.354
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.063
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.532
MDCK 0.0000195
BBB 0.45
PPB 0.945807
VDSS 1.079
FU 0.0522137
CYP1A2-inh 0.862
CYP1A2-sub 0.376
CYP2c19-inh 0.663
CYP2c19-sub 0.401
CYP2c9-inh 0.438
CYP2c9-sub 0.847
CYP2d6-inh 0.055
CYP2d6-sub 0.103
CYP3a4-inh 0.241
CYP3a4-sub 0.147
CL 5.306
T12 0.24
hERG 0.128
Ames 0.005
ROA 0.051
SkinSen 0.839
Carcinogencity 0.106
EI 0.981
Respiratory 0.643
NR-Aromatase 0.026
Antiviral Yes
Prediction 0.726521