Chemoinformaics analysis of S-Propyl thioacetate


Molecular Weight 118.201 nRot 2
Heavy Atom Molecular Weight 108.121 nRig 10
Exact Molecular Weight 118.045 nRing 0
Solubility: LogS -3.806 nHRing 0
Solubility: LogP 4.292 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 18.7199
nHD 0 BPOL 13.3601
QED 0.797
Synth 3.282
Natural Product Likeliness 1.27
NR-PPAR-gamma 0.947
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.01
HIA 0.005
CACO-2 -4.687
MDCK 0.0000294
BBB 0.381
PPB 0.981346
VDSS 3.956
FU 0.0232971
CYP1A2-inh 0.816
CYP1A2-sub 0.836
CYP2c19-inh 0.075
CYP2c19-sub 0.62
CYP2c9-inh 0.265
CYP2c9-sub 0.914
CYP2d6-inh 0.054
CYP2d6-sub 0.902
CYP3a4-inh 0.039
CYP3a4-sub 0.126
CL 7.224
T12 0.674
hERG 0.012
Ames 0.073
ROA 0.38
SkinSen 0.848
Carcinogencity 0.838
EI 0.089
Respiratory 0.935
NR-Aromatase 0.835
Antiviral No
Prediction 0.943276