Chemoinformaics analysis of 2-Hepten-4-one, 2-methyl-6-(4-methylphenyl)-


Molecular Weight 216.324 nRot 4
Heavy Atom Molecular Weight 196.164 nRig 8
Exact Molecular Weight 216.151 nRing 1
Solubility: LogS -4.617 nHRing 0
Solubility: LogP 4.11 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 39.1879
nHD 0 BPOL 20.9321
QED 0.695
Synth 2.637
Natural Product Likeliness 0.666
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.766
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.536
MDCK 0.0000166
BBB 0.202
PPB 0.946944
VDSS 0.706
FU 0.0420524
CYP1A2-inh 0.832
CYP1A2-sub 0.957
CYP2c19-inh 0.939
CYP2c19-sub 0.909
CYP2c9-inh 0.876
CYP2c9-sub 0.881
CYP2d6-inh 0.234
CYP2d6-sub 0.871
CYP3a4-inh 0.366
CYP3a4-sub 0.729
CL 10.658
T12 0.371
hERG 0.021
Ames 0.015
ROA 0.029
SkinSen 0.925
Carcinogencity 0.475
EI 0.985
Respiratory 0.769
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.760358