Chemoinformaics analysis of 3-(6,6-DIMETHYL-5-OXOHEPT-2-ENYL)-CYCLOHEXANONE


Molecular Weight 236.355 nRot 4
Heavy Atom Molecular Weight 212.163 nRig 9
Exact Molecular Weight 236.178 nRing 1
Solubility: LogS -2.878 nHRing 0
Solubility: LogP 2.841 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 42.657
nHD 0 BPOL 25.813
QED 0.697
Synth 3.205
Natural Product Likeliness 1.12
NR-PPAR-gamma 0.834
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.981
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.616
MDCK 0.0000199
BBB 0.984
PPB 0.889641
VDSS 0.838
FU 0.0984927
CYP1A2-inh 0.197
CYP1A2-sub 0.884
CYP2c19-inh 0.272
CYP2c19-sub 0.793
CYP2c9-inh 0.293
CYP2c9-sub 0.481
CYP2d6-inh 0.017
CYP2d6-sub 0.392
CYP3a4-inh 0.16
CYP3a4-sub 0.47
CL 4.2
T12 0.79
hERG 0.021
Ames 0.023
ROA 0.013
SkinSen 0.943
Carcinogencity 0.621
EI 0.832
Respiratory 0.863
NR-Aromatase 0.026
Antiviral Yes
Prediction 0.832232