Chemoinformaics analysis of 2-[(2-OXOCYCLOPENTYL)METHYL]CYCLOPENTAN-1-ONE


Molecular Weight 180.247 nRot 2
Heavy Atom Molecular Weight 164.119 nRig 8
Exact Molecular Weight 180.115 nRing 2
Solubility: LogS -5.056 nHRing 0
Solubility: LogP 4.485 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 30.6427
nHD 0 BPOL 17.7873
QED 0.482
Synth 3.634
Natural Product Likeliness 1.673
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.008
Pgp-sub 0
HIA 0.005
CACO-2 -4.485
MDCK 0.0000132
BBB 0.831
PPB 0.945827
VDSS 2.256
FU 0.113163
CYP1A2-inh 0.267
CYP1A2-sub 0.911
CYP2c19-inh 0.362
CYP2c19-sub 0.946
CYP2c9-inh 0.203
CYP2c9-sub 0.959
CYP2d6-inh 0.047
CYP2d6-sub 0.871
CYP3a4-inh 0.03
CYP3a4-sub 0.172
CL 5.966
T12 0.139
hERG 0.069
Ames 0.025
ROA 0.09
SkinSen 0.619
Carcinogencity 0.292
EI 0.982
Respiratory 0.96
NR-Aromatase 0.012
Antiviral No
Prediction 0.749366