Chemoinformaics analysis of Cyclopentanone


Molecular Weight 84.118 nRot 0
Heavy Atom Molecular Weight 76.054 nRig 6
Exact Molecular Weight 84.0575 nRing 1
Solubility: LogS 0.178 nHRing 0
Solubility: LogP 0.403 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 14 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 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 14.4863
nHD 0 BPOL 8.89366
QED 0.43
Synth 2.113
Natural Product Likeliness 0.712
NR-PPAR-gamma 0.788
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.028
Pgp-sub 0.012
HIA 0.005
CACO-2 -4.378
MDCK 0.0000274
BBB 0.993
PPB 0.318653
VDSS 0.723
FU 0.742935
CYP1A2-inh 0.187
CYP1A2-sub 0.789
CYP2c19-inh 0.048
CYP2c19-sub 0.368
CYP2c9-inh 0.018
CYP2c9-sub 0.683
CYP2d6-inh 0.006
CYP2d6-sub 0.824
CYP3a4-inh 0.009
CYP3a4-sub 0.176
CL 7.549
T12 0.889
hERG 0.014
Ames 0.444
ROA 0.071
SkinSen 0.188
Carcinogencity 0.133
EI 0.987
Respiratory 0.206
NR-Aromatase 0.017
Antiviral No
Prediction 0.954861