Chemoinformaics analysis of Octadecyl isobutyrate


Molecular Weight 340.592 nRot 18
Heavy Atom Molecular Weight 296.24 nRig 1
Exact Molecular Weight 340.334 nRing 0
Solubility: LogS -7.182 nHRing 0
Solubility: LogP 9.085 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 68 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 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 67.6829
nHD 0 BPOL 46.7451
QED 0.191
Synth 1.963
Natural Product Likeliness 0.236
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0
HIA 0.002
CACO-2 -4.961
MDCK 0.0000111
BBB 0.078
PPB 0.977711
VDSS 2.459
FU 0.0164163
CYP1A2-inh 0.117
CYP1A2-sub 0.179
CYP2c19-inh 0.304
CYP2c19-sub 0.065
CYP2c9-inh 0.104
CYP2c9-sub 0.933
CYP2d6-inh 0.299
CYP2d6-sub 0.044
CYP3a4-inh 0.259
CYP3a4-sub 0.067
CL 4.237
T12 0.063
hERG 0.347
Ames 0.004
ROA 0.028
SkinSen 0.952
Carcinogencity 0.042
EI 0.978
Respiratory 0.708
NR-Aromatase 0.154
Antiviral Yes
Prediction 0.556617