Chemoinformaics analysis of 13-Cyclopentyltridecanoic acid


Molecular Weight 282.468 nRot 13
Heavy Atom Molecular Weight 248.196 nRig 6
Exact Molecular Weight 282.256 nRing 1
Solubility: LogS -5.741 nHRing 0
Solubility: LogP 7.151 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 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 54.335
nHD 1 BPOL 34.977
QED 0.424
Synth 1.875
Natural Product Likeliness 0.484
NR-PPAR-gamma 0.977
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.019
Pgp-sub 0
HIA 0.004
CACO-2 -5.009
MDCK 0.0000253
BBB 0.022
PPB 0.987777
VDSS 0.759
FU 0.00625157
CYP1A2-inh 0.22
CYP1A2-sub 0.185
CYP2c19-inh 0.29
CYP2c19-sub 0.066
CYP2c9-inh 0.145
CYP2c9-sub 0.99
CYP2d6-inh 0.029
CYP2d6-sub 0.064
CYP3a4-inh 0.06
CYP3a4-sub 0.019
CL 2.304
T12 0.412
hERG 0.054
Ames 0.005
ROA 0.01
SkinSen 0.932
Carcinogencity 0.054
EI 0.969
Respiratory 0.879
NR-Aromatase 0.075
Antiviral Yes
Prediction 0.61754