Chemoinformaics analysis of tert-Butyl propionate


Molecular Weight 130.187 nRot 1
Heavy Atom Molecular Weight 116.075 nRig 1
Exact Molecular Weight 130.099 nRing 0
Solubility: LogS -1.853 nHRing 0
Solubility: LogP 2.285 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 0.505
Synth 1.911
Natural Product Likeliness -0.031
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.017
Pgp-sub 0
HIA 0.004
CACO-2 -4.194
MDCK 0.0000309
BBB 0.997
PPB 0.73868
VDSS 0.908
FU 0.51687
CYP1A2-inh 0.399
CYP1A2-sub 0.192
CYP2c19-inh 0.121
CYP2c19-sub 0.821
CYP2c9-inh 0.048
CYP2c9-sub 0.231
CYP2d6-inh 0.06
CYP2d6-sub 0.123
CYP3a4-inh 0.013
CYP3a4-sub 0.266
CL 11.103
T12 0.867
hERG 0.009
Ames 0.009
ROA 0.019
SkinSen 0.359
Carcinogencity 0.862
EI 0.989
Respiratory 0.12
NR-Aromatase 0.003
Antiviral No
Prediction 0.951564