Chemoinformaics analysis of 3-Aminocyclopentanone


Molecular Weight 99.133 nRot 0
Heavy Atom Molecular Weight 90.061 nRig 6
Exact Molecular Weight 99.0684 nRing 1
Solubility: LogS 0.09 nHRing 0
Solubility: LogP -1.218 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 16.2531
nHD 1 BPOL 9.32686
QED 0.467
Synth 3.239
Natural Product Likeliness 1.524
NR-PPAR-gamma 0.019
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.029
Pgp-sub 0.104
HIA 0.018
CACO-2 -5.009
MDCK 0.0000521
BBB 0.171
PPB 0.203716
VDSS 0.799
FU 0.915659
CYP1A2-inh 0.024
CYP1A2-sub 0.1
CYP2c19-inh 0.024
CYP2c19-sub 0.141
CYP2c9-inh 0.006
CYP2c9-sub 0.116
CYP2d6-inh 0.011
CYP2d6-sub 0.821
CYP3a4-inh 0.007
CYP3a4-sub 0.206
CL 8.207
T12 0.756
hERG 0.023
Ames 0.87
ROA 0.147
SkinSen 0.233
Carcinogencity 0.275
EI 0.21
Respiratory 0.281
NR-Aromatase 0.007
Antiviral No
Prediction 0.940761