Chemoinformaics analysis of 4,6-Dimethyl-5-hepten-2-one


Molecular Weight 140.226 nRot 3
Heavy Atom Molecular Weight 124.098 nRig 2
Exact Molecular Weight 140.12 nRing 0
Solubility: LogS -2.349 nHRing 0
Solubility: LogP 2.487 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 1 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 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 26.5007
nHD 0 BPOL 16.9193
QED 0.551
Synth 3.304
Natural Product Likeliness 1.837
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.54
Pgp-sub 0.014
HIA 0.014
CACO-2 -4.459
MDCK 0.0000205
BBB 0.993
PPB 0.830173
VDSS 1.824
FU 0.185061
CYP1A2-inh 0.464
CYP1A2-sub 0.783
CYP2c19-inh 0.167
CYP2c19-sub 0.918
CYP2c9-inh 0.037
CYP2c9-sub 0.716
CYP2d6-inh 0.012
CYP2d6-sub 0.588
CYP3a4-inh 0.019
CYP3a4-sub 0.328
CL 11.487
T12 0.682
hERG 0.007
Ames 0.013
ROA 0.019
SkinSen 0.21
Carcinogencity 0.162
EI 0.985
Respiratory 0.017
NR-Aromatase 0.003
Antiviral No
Prediction 0.947614