Chemoinformaics analysis of 2beta-Methylcyclopentanone


Molecular Weight 98.145 nRot 0
Heavy Atom Molecular Weight 88.065 nRig 6
Exact Molecular Weight 98.0732 nRing 1
Solubility: LogS -0.196 nHRing 0
Solubility: LogP 0.703 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 17 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 1
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 17.4899
nHD 0 BPOL 10.9001
QED 0.447
Synth 2.816
Natural Product Likeliness 1.395
NR-PPAR-gamma 0.083
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.006
CACO-2 -4.307
MDCK 0.0000272
BBB 0.989
PPB 0.553077
VDSS 0.791
FU 0.519181
CYP1A2-inh 0.22
CYP1A2-sub 0.834
CYP2c19-inh 0.052
CYP2c19-sub 0.712
CYP2c9-inh 0.019
CYP2c9-sub 0.58
CYP2d6-inh 0.008
CYP2d6-sub 0.85
CYP3a4-inh 0.015
CYP3a4-sub 0.265
CL 12.749
T12 0.876
hERG 0.011
Ames 0.077
ROA 0.128
SkinSen 0.179
Carcinogencity 0.474
EI 0.967
Respiratory 0.091
NR-Aromatase 0.01
Antiviral No
Prediction 0.950276