Chemoinformaics analysis of Isobutyl hexanoate


Molecular Weight 172.268 nRot 6
Heavy Atom Molecular Weight 152.108 nRig 24
Exact Molecular Weight 172.146 nRing 0
Solubility: LogS -2.629 nHRing 0
Solubility: LogP 0.7 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 31.6399
nHD 0 BPOL 22.6681
QED 0.642
Synth 7.051
Natural Product Likeliness 3.75
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.173
HIA 0.859
CACO-2 -4.942
MDCK 0.0000541
BBB 0.528
PPB 0.147307
VDSS 2.403
FU 0.690457
CYP1A2-inh 0.004
CYP1A2-sub 0.305
CYP2c19-inh 0.003
CYP2c19-sub 0.844
CYP2c9-inh 0.001
CYP2c9-sub 0.041
CYP2d6-inh 0.008
CYP2d6-sub 0.372
CYP3a4-inh 0.019
CYP3a4-sub 0.268
CL 7.213
T12 0.043
hERG 0.052
Ames 0.054
ROA 0.161
SkinSen 0.024
Carcinogencity 0.038
EI 0.005
Respiratory 0.974
NR-Aromatase 0.007
Antiviral No
Prediction 0.915474