Chemoinformaics analysis of 13-CYCLOPENT-2-EN-1-YLTRIDECANOIC ACID


Molecular Weight 280.452 nRot 13
Heavy Atom Molecular Weight 248.196 nRig 23
Exact Molecular Weight 280.24 nRing 1
Solubility: LogS -3.893 nHRing 0
Solubility: LogP 1.642 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 0.786
Synth 4.317
Natural Product Likeliness 2.17
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.418
Pgp-sub 0.003
HIA 0.018
CACO-2 -4.97
MDCK 0.0000238
BBB 0.951
PPB 0.803176
VDSS 0.458
FU 0.185113
CYP1A2-inh 0.008
CYP1A2-sub 0.808
CYP2c19-inh 0.042
CYP2c19-sub 0.872
CYP2c9-inh 0.047
CYP2c9-sub 0.139
CYP2d6-inh 0.002
CYP2d6-sub 0.246
CYP3a4-inh 0.12
CYP3a4-sub 0.918
CL 4.051
T12 0.867
hERG 0.027
Ames 0.063
ROA 0.525
SkinSen 0.031
Carcinogencity 0.196
EI 0.011
Respiratory 0.185
NR-Aromatase 0.657
Antiviral Yes
Prediction 0.623592