Chemoinformaics analysis of 1-Methylhexyl acetate


Molecular Weight 158.241 nRot 5
Heavy Atom Molecular Weight 140.097 nRig 2
Exact Molecular Weight 158.131 nRing 0
Solubility: LogS -1.371 nHRing 0
Solubility: LogP 1.233 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 0.581
Synth 1.672
Natural Product Likeliness -0.153
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.641
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.408
MDCK 0.000112837
BBB 0.959
PPB 0.250039
VDSS 0.479
FU 0.696632
CYP1A2-inh 0.953
CYP1A2-sub 0.185
CYP2c19-inh 0.752
CYP2c19-sub 0.52
CYP2c9-inh 0.097
CYP2c9-sub 0.166
CYP2d6-inh 0.018
CYP2d6-sub 0.128
CYP3a4-inh 0.032
CYP3a4-sub 0.305
CL 10.774
T12 0.892
hERG 0.091
Ames 0.016
ROA 0.006
SkinSen 0.698
Carcinogencity 0.072
EI 0.968
Respiratory 0.027
NR-Aromatase 0.014
Antiviral No
Prediction 0.94798