Chemoinformaics analysis of 2-METHYL-4-(1-METHYLETHYL)-2-CYCLOHEXENONE


Molecular Weight 152.237 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 7
Exact Molecular Weight 152.12 nRing 1
Solubility: LogS -1.906 nHRing 0
Solubility: LogP 2.241 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 28.1707
nHD 0 BPOL 16.9193
QED 0.528
Synth 3.523
Natural Product Likeliness 2.238
NR-PPAR-gamma 0.031
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.355
MDCK 0.000022
BBB 0.989
PPB 0.912145
VDSS 1.296
FU 0.090864
CYP1A2-inh 0.543
CYP1A2-sub 0.744
CYP2c19-inh 0.107
CYP2c19-sub 0.857
CYP2c9-inh 0.119
CYP2c9-sub 0.518
CYP2d6-inh 0.055
CYP2d6-sub 0.531
CYP3a4-inh 0.075
CYP3a4-sub 0.382
CL 6.925
T12 0.836
hERG 0.003
Ames 0.102
ROA 0.111
SkinSen 0.05
Carcinogencity 0.848
EI 0.505
Respiratory 0.783
NR-Aromatase 0.004
Antiviral No
Prediction 0.90833