Chemoinformaics analysis of 2-Heptanone, 6-(3,5-dimethyl-2-furanyl)-6-methyl-


Molecular Weight 222.328 nRot 5
Heavy Atom Molecular Weight 200.152 nRig 6
Exact Molecular Weight 222.162 nRing 1
Solubility: LogS -4.18 nHRing 1
Solubility: LogP 3.524 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 2 No. of Arom Bond 5
nHA 2 APOL 39.6534
nHD 0 BPOL 24.6746
QED 0.755
Synth 2.871
Natural Product Likeliness 0.356
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.348
Pgp-sub 0.005
HIA 0.009
CACO-2 -4.665
MDCK 0.0000167
BBB 0.253
PPB 0.933654
VDSS 1.871
FU 0.109027
CYP1A2-inh 0.454
CYP1A2-sub 0.924
CYP2c19-inh 0.664
CYP2c19-sub 0.937
CYP2c9-inh 0.328
CYP2c9-sub 0.865
CYP2d6-inh 0.125
CYP2d6-sub 0.917
CYP3a4-inh 0.093
CYP3a4-sub 0.382
CL 8.597
T12 0.403
hERG 0.002
Ames 0.008
ROA 0.034
SkinSen 0.19
Carcinogencity 0.162
EI 0.505
Respiratory 0.692
NR-Aromatase 0.633
Antiviral Yes
Prediction 0.845173