Chemoinformaics analysis of Methanal, (5-methyl-3-isoxazolyl)amino-, oxime


Molecular Weight 141.13 nRot 2
Heavy Atom Molecular Weight 134.074 nRig 7
Exact Molecular Weight 141.054 nRing 1
Solubility: LogS -0.427 nHRing 1
Solubility: LogP 0.427 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 5
No. of Oxygen atom 2 No. of Arom Bond 5
nHA 4 APOL 17.9216
nHD 2 BPOL 9.32845
QED 0.254
Synth 4.79
Natural Product Likeliness 0.067
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.124
HIA 0.28
CACO-2 -4.846
MDCK 0.0000115
BBB 0.638
PPB 0.36794
VDSS 0.752
FU 0.655298
CYP1A2-inh 0.367
CYP1A2-sub 0.617
CYP2c19-inh 0.151
CYP2c19-sub 0.062
CYP2c9-inh 0.018
CYP2c9-sub 0.793
CYP2d6-inh 0.049
CYP2d6-sub 0.731
CYP3a4-inh 0.021
CYP3a4-sub 0.158
CL 3.439
T12 0.675
hERG 0.018
Ames 0.849
ROA 0.951
SkinSen 0.137
Carcinogencity 0.931
EI 0.96
Respiratory 0.968
NR-Aromatase 0.003
Antiviral No
Prediction 0.896474