Chemoinformaics analysis of Propyl isobutyrate


Molecular Weight 130.187 nRot 3
Heavy Atom Molecular Weight 116.075 nRig 1
Exact Molecular Weight 130.099 nRing 0
Solubility: LogS -6.068 nHRing 0
Solubility: LogP 6.448 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 22.6291
nHD 0 BPOL 16.6489
QED 0.345
Synth 2.085
Natural Product Likeliness 1.14
NR-PPAR-gamma 0.376
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.046
HIA 0.005
CACO-2 -4.551
MDCK 0.000017
BBB 0.195
PPB 0.971642
VDSS 3.107
FU 0.0209044
CYP1A2-inh 0.77
CYP1A2-sub 0.195
CYP2c19-inh 0.404
CYP2c19-sub 0.057
CYP2c9-inh 0.281
CYP2c9-sub 0.942
CYP2d6-inh 0.024
CYP2d6-sub 0.091
CYP3a4-inh 0.262
CYP3a4-sub 0.045
CL 7.012
T12 0.243
hERG 0.127
Ames 0.005
ROA 0.013
SkinSen 0.961
Carcinogencity 0.062
EI 0.944
Respiratory 0.076
NR-Aromatase 0.349
Antiviral No
Prediction 0.951564