Chemoinformaics analysis of 3-METHYLCYCLOPENTANONE


Molecular Weight 98.145 nRot 0
Heavy Atom Molecular Weight 88.065 nRig 6
Exact Molecular Weight 98.0732 nRing 1
Solubility: LogS -0.606 nHRing 0
Solubility: LogP 0.771 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 2.739
Natural Product Likeliness 1.444
NR-PPAR-gamma 0.08
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.003
HIA 0.009
CACO-2 -4.357
MDCK 0.0000337
BBB 0.994
PPB 0.248323
VDSS 0.875
FU 0.706943
CYP1A2-inh 0.19
CYP1A2-sub 0.77
CYP2c19-inh 0.06
CYP2c19-sub 0.693
CYP2c9-inh 0.021
CYP2c9-sub 0.864
CYP2d6-inh 0.004
CYP2d6-sub 0.816
CYP3a4-inh 0.008
CYP3a4-sub 0.186
CL 10.36
T12 0.851
hERG 0.012
Ames 0.148
ROA 0.039
SkinSen 0.264
Carcinogencity 0.095
EI 0.985
Respiratory 0.147
NR-Aromatase 0.007
Antiviral No
Prediction 0.950276