Chemoinformaics analysis of 6-METHYL-3,5-HEPTADIEN-2-ONE


Molecular Weight 124.183 nRot 2
Heavy Atom Molecular Weight 112.087 nRig 3
Exact Molecular Weight 124.089 nRing 0
Solubility: LogS -1.72 nHRing 0
Solubility: LogP 1.866 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 0.407
Synth 2.804
Natural Product Likeliness 2.228
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.009
HIA 0.004
CACO-2 -4.33
MDCK 0.0000304
BBB 0.898
PPB 0.705656
VDSS 1.629
FU 0.35774
CYP1A2-inh 0.399
CYP1A2-sub 0.516
CYP2c19-inh 0.06
CYP2c19-sub 0.894
CYP2c9-inh 0.029
CYP2c9-sub 0.354
CYP2d6-inh 0.008
CYP2d6-sub 0.793
CYP3a4-inh 0.006
CYP3a4-sub 0.468
CL 4.816
T12 0.833
hERG 0.016
Ames 0.433
ROA 0.697
SkinSen 0.957
Carcinogencity 0.628
EI 0.99
Respiratory 0.962
NR-Aromatase 0.004
Antiviral No
Prediction 0.956486