Chemoinformaics analysis of Isoamyl propionate


Molecular Weight 144.214 nRot 4
Heavy Atom Molecular Weight 128.086 nRig 1
Exact Molecular Weight 144.115 nRing 0
Solubility: LogS -2.34 nHRing 0
Solubility: LogP 2.673 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 25.6327
nHD 0 BPOL 18.6553
QED 0.564
Synth 1.963
Natural Product Likeliness 0.229
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.163
MDCK 0.0000342
BBB 0.924
PPB 0.700633
VDSS 0.638
FU 0.32585
CYP1A2-inh 0.955
CYP1A2-sub 0.182
CYP2c19-inh 0.502
CYP2c19-sub 0.698
CYP2c9-inh 0.365
CYP2c9-sub 0.605
CYP2d6-inh 0.012
CYP2d6-sub 0.147
CYP3a4-inh 0.036
CYP3a4-sub 0.269
CL 12.44
T12 0.795
hERG 0.026
Ames 0.006
ROA 0.028
SkinSen 0.724
Carcinogencity 0.186
EI 0.982
Respiratory 0.113
NR-Aromatase 0.004
Antiviral No
Prediction 0.940148