Chemoinformaics analysis of 2-Methylbutyl 2-methylbutyrate


Molecular Weight 172.268 nRot 5
Heavy Atom Molecular Weight 152.108 nRig 1
Exact Molecular Weight 172.146 nRing 0
Solubility: LogS -2.544 nHRing 0
Solubility: LogP 3.475 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 0.596
Synth 2.907
Natural Product Likeliness 0.842
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.009
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.363
MDCK 0.0000246
BBB 0.978
PPB 0.578881
VDSS 1.11
FU 0.416259
CYP1A2-inh 0.823
CYP1A2-sub 0.475
CYP2c19-inh 0.295
CYP2c19-sub 0.846
CYP2c9-inh 0.233
CYP2c9-sub 0.175
CYP2d6-inh 0.026
CYP2d6-sub 0.219
CYP3a4-inh 0.085
CYP3a4-sub 0.347
CL 10.663
T12 0.617
hERG 0.022
Ames 0.014
ROA 0.062
SkinSen 0.752
Carcinogencity 0.211
EI 0.97
Respiratory 0.698
NR-Aromatase 0.004
Antiviral No
Prediction 0.916617