Chemoinformaics analysis of 2-Cyclopentylidenecyclopentanone


Molecular Weight 150.221 nRot 0
Heavy Atom Molecular Weight 136.109 nRig 12
Exact Molecular Weight 150.104 nRing 2
Solubility: LogS -2.961 nHRing 0
Solubility: LogP 2.509 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 26.8371
nHD 0 BPOL 14.9129
QED 0.485
Synth 2.588
Natural Product Likeliness 0.664
NR-PPAR-gamma 0.214
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.959
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.664
MDCK 0.0000233
BBB 0.883
PPB 0.88482
VDSS 0.619
FU 0.0787142
CYP1A2-inh 0.865
CYP1A2-sub 0.871
CYP2c19-inh 0.455
CYP2c19-sub 0.209
CYP2c9-inh 0.296
CYP2c9-sub 0.329
CYP2d6-inh 0.652
CYP2d6-sub 0.283
CYP3a4-inh 0.053
CYP3a4-sub 0.297
CL 3.685
T12 0.639
hERG 0.014
Ames 0.02
ROA 0.085
SkinSen 0.799
Carcinogencity 0.779
EI 0.809
Respiratory 0.468
NR-Aromatase 0.114
Antiviral No
Prediction 0.93019