Chemoinformaics analysis of 4-Methoxymethoxy-hex-1-ene


Molecular Weight 144.214 nRot 6
Heavy Atom Molecular Weight 128.086 nRig 1
Exact Molecular Weight 144.115 nRing 0
Solubility: LogS -1.59 nHRing 0
Solubility: LogP 1.791 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 25.6327
nHD 0 BPOL 19.5233
QED 0.419
Synth 3.308
Natural Product Likeliness 1.239
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.174
MDCK 0.0000308
BBB 0.962
PPB 0.338098
VDSS 0.924
FU 0.602938
CYP1A2-inh 0.12
CYP1A2-sub 0.907
CYP2c19-inh 0.033
CYP2c19-sub 0.882
CYP2c9-inh 0.011
CYP2c9-sub 0.233
CYP2d6-inh 0.005
CYP2d6-sub 0.747
CYP3a4-inh 0.024
CYP3a4-sub 0.34
CL 9.821
T12 0.554
hERG 0.012
Ames 0.023
ROA 0.021
SkinSen 0.539
Carcinogencity 0.507
EI 0.992
Respiratory 0.086
NR-Aromatase 0.007
Antiviral No
Prediction 0.938148