Chemoinformaics analysis of (3E)-6-METHYLHEPTA-3,5-DIEN-2-ONE


Molecular Weight 124.183 nRot 2
Heavy Atom Molecular Weight 112.087 nRig 6
Exact Molecular Weight 124.089 nRing 0
Solubility: LogS -0.076 nHRing 0
Solubility: LogP 0.637 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 0.583
Synth 1.726
Natural Product Likeliness 0.759
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.014
CACO-2 -4.311
MDCK 0.0000188
BBB 0.11
PPB 0.354725
VDSS 1.448
FU 0.502595
CYP1A2-inh 0.483
CYP1A2-sub 0.326
CYP2c19-inh 0.071
CYP2c19-sub 0.245
CYP2c9-inh 0.014
CYP2c9-sub 0.175
CYP2d6-inh 0.192
CYP2d6-sub 0.729
CYP3a4-inh 0.011
CYP3a4-sub 0.233
CL 12.084
T12 0.938
hERG 0.013
Ames 0.531
ROA 0.76
SkinSen 0.824
Carcinogencity 0.407
EI 0.992
Respiratory 0.106
NR-Aromatase 0.04
Antiviral No
Prediction 0.956486