Chemoinformaics analysis of (E)-13-CYCLOPENT-2-EN-1-YLTRIDEC-6-ENOIC ACID


Molecular Weight 278.436 nRot 12
Heavy Atom Molecular Weight 248.196 nRig 13
Exact Molecular Weight 278.225 nRing 1
Solubility: LogS -0.972 nHRing 0
Solubility: LogP -0.838 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 50 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 30 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 51.6678
nHD 1 BPOL 30.9642
QED 0.456
Synth 3.655
Natural Product Likeliness 1.947
NR-PPAR-gamma 0.017
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.136
HIA 0.897
CACO-2 -5.403
MDCK 0.000283565
BBB 0.715
PPB 0.746939
VDSS 0.59
FU 0.338192
CYP1A2-inh 0.021
CYP1A2-sub 0.11
CYP2c19-inh 0.014
CYP2c19-sub 0.352
CYP2c9-inh 0.001
CYP2c9-sub 0.543
CYP2d6-inh 0.002
CYP2d6-sub 0.319
CYP3a4-inh 0.01
CYP3a4-sub 0.032
CL 1.904
T12 0.727
hERG 0.054
Ames 0.327
ROA 0.196
SkinSen 0.303
Carcinogencity 0.369
EI 0.012
Respiratory 0.149
NR-Aromatase 0.098
Antiviral Yes
Prediction 0.64116