Chemoinformaics analysis of 6-Methyl-5-hepten-2-one oxime


Molecular Weight 141.214 nRot 3
Heavy Atom Molecular Weight 126.094 nRig 2
Exact Molecular Weight 141.115 nRing 0
Solubility: LogS -2.157 nHRing 0
Solubility: LogP 2.359 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 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 15 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 25.2639
nHD 1 BPOL 15.0481
QED 0.278
Synth 2.845
Natural Product Likeliness 1.583
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.006
HIA 0.007
CACO-2 -4.687
MDCK 0.000019
BBB 0.995
PPB 0.926374
VDSS 2.719
FU 0.133268
CYP1A2-inh 0.387
CYP1A2-sub 0.108
CYP2c19-inh 0.292
CYP2c19-sub 0.62
CYP2c9-inh 0.033
CYP2c9-sub 0.854
CYP2d6-inh 0.008
CYP2d6-sub 0.193
CYP3a4-inh 0.02
CYP3a4-sub 0.252
CL 3.012
T12 0.566
hERG 0.014
Ames 0.008
ROA 0.024
SkinSen 0.604
Carcinogencity 0.592
EI 0.99
Respiratory 0.042
NR-Aromatase 0.004
Antiviral No
Prediction 0.948089