Chemoinformaics analysis of 3-Cyclopentylpropionic acid


Molecular Weight 142.198 nRot 3
Heavy Atom Molecular Weight 128.086 nRig 6
Exact Molecular Weight 142.099 nRing 1
Solubility: LogS -1.926 nHRing 0
Solubility: LogP 2.216 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 24.2991
nHD 1 BPOL 14.9129
QED 0.654
Synth 1.745
Natural Product Likeliness 0.447
NR-PPAR-gamma 0.871
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.028
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.819
MDCK 0.0000189
BBB 0.921
PPB 0.860189
VDSS 0.262
FU 0.104909
CYP1A2-inh 0.05
CYP1A2-sub 0.352
CYP2c19-inh 0.026
CYP2c19-sub 0.193
CYP2c9-inh 0.026
CYP2c9-sub 0.955
CYP2d6-inh 0.009
CYP2d6-sub 0.178
CYP3a4-inh 0.013
CYP3a4-sub 0.047
CL 3.669
T12 0.763
hERG 0.012
Ames 0.006
ROA 0.021
SkinSen 0.326
Carcinogencity 0.303
EI 0.985
Respiratory 0.258
NR-Aromatase 0.008
Antiviral No
Prediction 0.954664