Chemoinformaics analysis of (3E,5Z)-octa-3,5-dien-2-one


Molecular Weight 124.183 nRot 3
Heavy Atom Molecular Weight 112.087 nRig 1
Exact Molecular Weight 124.089 nRing 0
Solubility: LogS -4.641 nHRing 0
Solubility: LogP 4.947 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 22.1635
nHD 0 BPOL 12.9065
QED 0.353
Synth 1.889
Natural Product Likeliness 0.99
NR-PPAR-gamma 0.495
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.028
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.684
MDCK 0.0000162
BBB 0.983
PPB 0.815989
VDSS 2.683
FU 0.061207
CYP1A2-inh 0.636
CYP1A2-sub 0.241
CYP2c19-inh 0.464
CYP2c19-sub 0.086
CYP2c9-inh 0.257
CYP2c9-sub 0.909
CYP2d6-inh 0.138
CYP2d6-sub 0.155
CYP3a4-inh 0.193
CYP3a4-sub 0.066
CL 3.906
T12 0.256
hERG 0.284
Ames 0.038
ROA 0.025
SkinSen 0.971
Carcinogencity 0.208
EI 0.966
Respiratory 0.965
NR-Aromatase 0.082
Antiviral No
Prediction 0.956486