Chemoinformaics analysis of 3-CYCLOPENTYLPROPIONIC ACID, HEXYL ESTER


Molecular Weight 226.36 nRot 8
Heavy Atom Molecular Weight 200.152 nRig 6
Exact Molecular Weight 226.193 nRing 1
Solubility: LogS -5.512 nHRing 0
Solubility: LogP 5.196 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 2 APOL 42.3206
nHD 0 BPOL 28.6874
QED 0.46
Synth 1.866
Natural Product Likeliness 0.219
NR-PPAR-gamma 0.034
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.732
Pgp-sub 0.005
HIA 0.002
CACO-2 -4.586
MDCK 0.000026
BBB 0.344
PPB 0.965804
VDSS 0.927
FU 0.018259
CYP1A2-inh 0.923
CYP1A2-sub 0.259
CYP2c19-inh 0.739
CYP2c19-sub 0.093
CYP2c9-inh 0.564
CYP2c9-sub 0.841
CYP2d6-inh 0.18
CYP2d6-sub 0.098
CYP3a4-inh 0.572
CYP3a4-sub 0.13
CL 8.888
T12 0.381
hERG 0.206
Ames 0.005
ROA 0.032
SkinSen 0.943
Carcinogencity 0.156
EI 0.975
Respiratory 0.578
NR-Aromatase 0.038
Antiviral Yes
Prediction 0.73956