Chemoinformaics analysis of 2-Methyl-2-cyclopenten-1-one


Molecular Weight 96.129 nRot 0
Heavy Atom Molecular Weight 88.065 nRig 6
Exact Molecular Weight 96.0575 nRing 1
Solubility: LogS -0.851 nHRing 0
Solubility: LogP 1.092 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 15 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 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 16.1563
nHD 0 BPOL 8.89366
QED 0.444
Synth 2.836
Natural Product Likeliness 2.211
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.349
MDCK 0.0000307
BBB 0.997
PPB 0.446402
VDSS 0.784
FU 0.680228
CYP1A2-inh 0.433
CYP1A2-sub 0.724
CYP2c19-inh 0.136
CYP2c19-sub 0.822
CYP2c9-inh 0.022
CYP2c9-sub 0.611
CYP2d6-inh 0.025
CYP2d6-sub 0.68
CYP3a4-inh 0.012
CYP3a4-sub 0.238
CL 9.27
T12 0.819
hERG 0.011
Ames 0.013
ROA 0.435
SkinSen 0.948
Carcinogencity 0.794
EI 0.991
Respiratory 0.374
NR-Aromatase 0.035
Antiviral No
Prediction 0.948861