Chemoinformaics analysis of 2-Cyclopentene-1-tridecanoic acid


Molecular Weight 280.452 nRot 13
Heavy Atom Molecular Weight 248.196 nRig 6
Exact Molecular Weight 280.24 nRing 1
Solubility: LogS -5.298 nHRing 0
Solubility: LogP 6.945 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 52 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 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 53.0014
nHD 1 BPOL 32.9706
QED 0.346
Synth 2.704
Natural Product Likeliness 1.128
NR-PPAR-gamma 0.977
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0
HIA 0.01
CACO-2 -5.089
MDCK 0.000029
BBB 0.116
PPB 0.992853
VDSS 0.726
FU 0.0147902
CYP1A2-inh 0.252
CYP1A2-sub 0.209
CYP2c19-inh 0.153
CYP2c19-sub 0.096
CYP2c9-inh 0.285
CYP2c9-sub 0.985
CYP2d6-inh 0.01
CYP2d6-sub 0.128
CYP3a4-inh 0.144
CYP3a4-sub 0.029
CL 1.714
T12 0.626
hERG 0.023
Ames 0.006
ROA 0.014
SkinSen 0.946
Carcinogencity 0.057
EI 0.983
Respiratory 0.887
NR-Aromatase 0.102
Antiviral Yes
Prediction 0.623592