Chemoinformaics analysis of 2-Methylbutyl butyrate


Molecular Weight 158.241 nRot 5
Heavy Atom Molecular Weight 140.097 nRig 1
Exact Molecular Weight 158.131 nRing 0
Solubility: LogS -2.798 nHRing 0
Solubility: LogP 3.274 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
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 9 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 28.6363
nHD 0 BPOL 20.6617
QED 0.574
Synth 2.467
Natural Product Likeliness 0.606
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.039
Pgp-sub 0.003
HIA 0.003
CACO-2 -4.332
MDCK 0.0000278
BBB 0.968
PPB 0.778868
VDSS 0.632
FU 0.257842
CYP1A2-inh 0.876
CYP1A2-sub 0.458
CYP2c19-inh 0.336
CYP2c19-sub 0.78
CYP2c9-inh 0.222
CYP2c9-sub 0.437
CYP2d6-inh 0.041
CYP2d6-sub 0.212
CYP3a4-inh 0.055
CYP3a4-sub 0.24
CL 12.077
T12 0.839
hERG 0.029
Ames 0.01
ROA 0.068
SkinSen 0.874
Carcinogencity 0.348
EI 0.973
Respiratory 0.22
NR-Aromatase 0.005
Antiviral No
Prediction 0.94498