Chemoinformaics analysis of 3-Methylbutyl 2-methylbutanoate


Molecular Weight 172.268 nRot 5
Heavy Atom Molecular Weight 152.108 nRig 1
Exact Molecular Weight 172.146 nRing 0
Solubility: LogS -6.291 nHRing 0
Solubility: LogP 6.57 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 0.344
Synth 1.981
Natural Product Likeliness 1.366
NR-PPAR-gamma 0.078
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.015
HIA 0.003
CACO-2 -4.407
MDCK 0.0000115
BBB 0.345
PPB 0.975116
VDSS 3.901
FU 0.0212794
CYP1A2-inh 0.935
CYP1A2-sub 0.218
CYP2c19-inh 0.595
CYP2c19-sub 0.167
CYP2c9-inh 0.37
CYP2c9-sub 0.941
CYP2d6-inh 0.112
CYP2d6-sub 0.21
CYP3a4-inh 0.305
CYP3a4-sub 0.077
CL 5.929
T12 0.17
hERG 0.085
Ames 0.006
ROA 0.033
SkinSen 0.946
Carcinogencity 0.07
EI 0.972
Respiratory 0.088
NR-Aromatase 0.021
Antiviral No
Prediction 0.917617