Chemoinformaics analysis of (E)-5-Nonen-2-one


Molecular Weight 140.226 nRot 5
Heavy Atom Molecular Weight 124.098 nRig 2
Exact Molecular Weight 140.12 nRing 0
Solubility: LogS -6.822 nHRing 0
Solubility: LogP 7.528 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 0.193
Synth 2.033
Natural Product Likeliness 0.553
NR-PPAR-gamma 0.111
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.013
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.783
MDCK 0.0000187
BBB 0.276
PPB 0.992328
VDSS 1.028
FU 0.0118294
CYP1A2-inh 0.662
CYP1A2-sub 0.186
CYP2c19-inh 0.523
CYP2c19-sub 0.063
CYP2c9-inh 0.277
CYP2c9-sub 0.908
CYP2d6-inh 0.292
CYP2d6-sub 0.152
CYP3a4-inh 0.751
CYP3a4-sub 0.085
CL 5.976
T12 0.233
hERG 0.237
Ames 0.007
ROA 0.037
SkinSen 0.969
Carcinogencity 0.165
EI 0.98
Respiratory 0.755
NR-Aromatase 0.038
Antiviral No
Prediction 0.947614