Chemoinformaics analysis of 2-METHYLBUTYL 2-METHYLPROPANOATE


Molecular Weight 158.241 nRot 4
Heavy Atom Molecular Weight 140.097 nRig 1
Exact Molecular Weight 158.131 nRing 0
Solubility: LogS -3.578 nHRing 0
Solubility: LogP 4.793 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 0.541
Synth 1.584
Natural Product Likeliness 0.495
NR-PPAR-gamma 0.967
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.064
Pgp-sub 0
HIA 0.005
CACO-2 -4.898
MDCK 0.0000305
BBB 0.477
PPB 0.968071
VDSS 0.315
FU 0.0195784
CYP1A2-inh 0.149
CYP1A2-sub 0.253
CYP2c19-inh 0.044
CYP2c19-sub 0.399
CYP2c9-inh 0.231
CYP2c9-sub 0.982
CYP2d6-inh 0.007
CYP2d6-sub 0.09
CYP3a4-inh 0.012
CYP3a4-sub 0.03
CL 2.259
T12 0.772
hERG 0.028
Ames 0.006
ROA 0.05
SkinSen 0.643
Carcinogencity 0.099
EI 0.986
Respiratory 0.748
NR-Aromatase 0.026
Antiviral No
Prediction 0.94098