Chemoinformaics analysis of 3-Methylbutyl nonanoate


Molecular Weight 228.376 nRot 10
Heavy Atom Molecular Weight 200.152 nRig 1
Exact Molecular Weight 228.209 nRing 0
Solubility: LogS -5.504 nHRing 0
Solubility: LogP 5.309 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 43.6542
nHD 0 BPOL 30.6938
QED 0.411
Synth 1.813
Natural Product Likeliness 0.323
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.424
Pgp-sub 0.003
HIA 0.002
CACO-2 -4.436
MDCK 0.0000214
BBB 0.316
PPB 0.967051
VDSS 0.728
FU 0.025709
CYP1A2-inh 0.909
CYP1A2-sub 0.227
CYP2c19-inh 0.747
CYP2c19-sub 0.271
CYP2c9-inh 0.662
CYP2c9-sub 0.942
CYP2d6-inh 0.022
CYP2d6-sub 0.05
CYP3a4-inh 0.295
CYP3a4-sub 0.144
CL 9.867
T12 0.481
hERG 0.109
Ames 0.005
ROA 0.053
SkinSen 0.929
Carcinogencity 0.142
EI 0.981
Respiratory 0.615
NR-Aromatase 0.015
Antiviral Yes
Prediction 0.779239