Chemoinformaics analysis of 3-Methylbutyl pentanoate


Molecular Weight 172.268 nRot 6
Heavy Atom Molecular Weight 152.108 nRig 7
Exact Molecular Weight 172.146 nRing 0
Solubility: LogS -3.565 nHRing 0
Solubility: LogP 4.094 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 31.6399
nHD 0 BPOL 22.6681
QED 0.597
Synth 1.618
Natural Product Likeliness 0.022
NR-PPAR-gamma 0.106
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.441
MDCK 0.0000256
BBB 0.392
PPB 0.956865
VDSS 1.016
FU 0.0449904
CYP1A2-inh 0.982
CYP1A2-sub 0.553
CYP2c19-inh 0.928
CYP2c19-sub 0.129
CYP2c9-inh 0.711
CYP2c9-sub 0.789
CYP2d6-inh 0.72
CYP2d6-sub 0.272
CYP3a4-inh 0.341
CYP3a4-sub 0.155
CL 12.548
T12 0.669
hERG 0.058
Ames 0.029
ROA 0.017
SkinSen 0.569
Carcinogencity 0.184
EI 0.988
Respiratory 0.117
NR-Aromatase 0.267
Antiviral No
Prediction 0.915617