Chemoinformaics analysis of Isobutyric acid, tridecyl ester


Molecular Weight 270.457 nRot 13
Heavy Atom Molecular Weight 236.185 nRig 1
Exact Molecular Weight 270.256 nRing 0
Solubility: LogS -6.64 nHRing 0
Solubility: LogP 7.01 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 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 52.665
nHD 0 BPOL 36.713
QED 0.326
Synth 1.885
Natural Product Likeliness 0.298
NR-PPAR-gamma 0.014
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.026
Pgp-sub 0.001
HIA 0.001
CACO-2 -4.707
MDCK 0.0000162
BBB 0.238
PPB 0.973968
VDSS 1.517
FU 0.0224478
CYP1A2-inh 0.428
CYP1A2-sub 0.209
CYP2c19-inh 0.518
CYP2c19-sub 0.155
CYP2c9-inh 0.275
CYP2c9-sub 0.891
CYP2d6-inh 0.105
CYP2d6-sub 0.077
CYP3a4-inh 0.317
CYP3a4-sub 0.111
CL 4.435
T12 0.15
hERG 0.223
Ames 0.005
ROA 0.042
SkinSen 0.93
Carcinogencity 0.075
EI 0.981
Respiratory 0.751
NR-Aromatase 0.062
Antiviral Yes
Prediction 0.669845