Chemoinformaics analysis of 5-METHYLHEPTAN-3-ONE OXIME


Molecular Weight 143.23 nRot 4
Heavy Atom Molecular Weight 126.094 nRig 1
Exact Molecular Weight 143.131 nRing 0
Solubility: LogS -1.834 nHRing 0
Solubility: LogP 2.313 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 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 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 26.5975
nHD 1 BPOL 17.0545
QED 0.366
Synth 3.437
Natural Product Likeliness 0.448
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.467
MDCK 0.0000237
BBB 0.997
PPB 0.784455
VDSS 1.209
FU 0.247916
CYP1A2-inh 0.473
CYP1A2-sub 0.211
CYP2c19-inh 0.338
CYP2c19-sub 0.609
CYP2c9-inh 0.153
CYP2c9-sub 0.538
CYP2d6-inh 0.018
CYP2d6-sub 0.209
CYP3a4-inh 0.033
CYP3a4-sub 0.259
CL 2.687
T12 0.534
hERG 0.011
Ames 0.316
ROA 0.06
SkinSen 0.717
Carcinogencity 0.949
EI 0.97
Respiratory 0.668
NR-Aromatase 0.005
Antiviral No
Prediction 0.937387