Chemoinformaics analysis of 4-Methoxymethoxy-4-methyl-hex-2-ynal


Molecular Weight 170.208 nRot 4
Heavy Atom Molecular Weight 156.096 nRig 2
Exact Molecular Weight 170.094 nRing 0
Solubility: LogS -0.97 nHRing 0
Solubility: LogP 1.218 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 12 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 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 3 No. of Arom Bond 0
nHA 3 APOL 26.7711
nHD 0 BPOL 18.3849
QED 0.358
Synth 4.092
Natural Product Likeliness 0.731
NR-PPAR-gamma 0.017
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.134
MDCK 0.0000413
BBB 0.988
PPB 0.782313
VDSS 1.14
FU 0.0880521
CYP1A2-inh 0.153
CYP1A2-sub 0.942
CYP2c19-inh 0.423
CYP2c19-sub 0.877
CYP2c9-inh 0.251
CYP2c9-sub 0.111
CYP2d6-inh 0.006
CYP2d6-sub 0.399
CYP3a4-inh 0.089
CYP3a4-sub 0.458
CL 7.806
T12 0.632
hERG 0.002
Ames 0.911
ROA 0.866
SkinSen 0.894
Carcinogencity 0.939
EI 0.991
Respiratory 0.966
NR-Aromatase 0.114
Antiviral No
Prediction 0.937673