Chemoinformaics analysis of Phenethyl 2-methylbutyrate


Molecular Weight 206.285 nRot 5
Heavy Atom Molecular Weight 188.141 nRig 1
Exact Molecular Weight 206.131 nRing 1
Solubility: LogS -7.023 nHRing 0
Solubility: LogP 8.311 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 35.3163
nHD 0 BPOL 20.6617
QED 0.249
Synth 1.804
Natural Product Likeliness 0.759
NR-PPAR-gamma 0.139
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.003
HIA 0.003
CACO-2 -4.655
MDCK 0.00000911
BBB 0.137
PPB 0.982661
VDSS 4.315
FU 0.0180649
CYP1A2-inh 0.542
CYP1A2-sub 0.187
CYP2c19-inh 0.439
CYP2c19-sub 0.068
CYP2c9-inh 0.172
CYP2c9-sub 0.95
CYP2d6-inh 0.286
CYP2d6-sub 0.098
CYP3a4-inh 0.286
CYP3a4-sub 0.045
CL 5.026
T12 0.078
hERG 0.153
Ames 0.006
ROA 0.025
SkinSen 0.961
Carcinogencity 0.054
EI 0.943
Respiratory 0.095
NR-Aromatase 0.089
Antiviral Yes
Prediction 0.547136