Chemoinformaics analysis of Tetradecyl isobutyrate


Molecular Weight 284.484 nRot 14
Heavy Atom Molecular Weight 248.196 nRig 1
Exact Molecular Weight 284.272 nRing 0
Solubility: LogS -6.82 nHRing 0
Solubility: LogP 7.439 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 2 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 18 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 55.6685
nHD 0 BPOL 38.7195
QED 0.294
Synth 1.905
Natural Product Likeliness 0.283
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.014
Pgp-sub 0.001
HIA 0.001
CACO-2 -4.754
MDCK 0.0000153
BBB 0.193
PPB 0.975897
VDSS 1.731
FU 0.020636
CYP1A2-inh 0.314
CYP1A2-sub 0.203
CYP2c19-inh 0.471
CYP2c19-sub 0.112
CYP2c9-inh 0.222
CYP2c9-sub 0.903
CYP2d6-inh 0.134
CYP2d6-sub 0.069
CYP3a4-inh 0.312
CYP3a4-sub 0.101
CL 4.336
T12 0.128
hERG 0.25
Ames 0.004
ROA 0.038
SkinSen 0.936
Carcinogencity 0.065
EI 0.981
Respiratory 0.768
NR-Aromatase 0.075
Antiviral Yes
Prediction 0.640911