Chemoinformaics analysis of 3-Methylbutyl hexanoate


Molecular Weight 186.295 nRot 7
Heavy Atom Molecular Weight 164.119 nRig 2
Exact Molecular Weight 186.162 nRing 0
Solubility: LogS -0.754 nHRing 0
Solubility: LogP 1.249 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 34.6434
nHD 0 BPOL 24.6746
QED 0.378
Synth 2.084
Natural Product Likeliness 0.321
NR-PPAR-gamma 0.938
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.213
MDCK 0.0000481
BBB 0.998
PPB 0.155896
VDSS 0.682
FU 0.819864
CYP1A2-inh 0.777
CYP1A2-sub 0.44
CYP2c19-inh 0.18
CYP2c19-sub 0.808
CYP2c9-inh 0.05
CYP2c9-sub 0.309
CYP2d6-inh 0.008
CYP2d6-sub 0.325
CYP3a4-inh 0.018
CYP3a4-sub 0.274
CL 9.464
T12 0.808
hERG 0.004
Ames 0.054
ROA 0.889
SkinSen 0.871
Carcinogencity 0.735
EI 0.987
Respiratory 0.311
NR-Aromatase 0.187
Antiviral No
Prediction 0.682841