Chemoinformaics analysis of TETRACOSYL (E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOATE


Molecular Weight 530.834 nRot 26
Heavy Atom Molecular Weight 472.37 nRig 23
Exact Molecular Weight 530.434 nRing 1
Solubility: LogS -4.5 nHRing 0
Solubility: LogP 3.256 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 96 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 38 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 58 No. of Saturated Hetero Cycles 0
No. of Carbon atom 34 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 98.662
nHD 1 BPOL 62.526
QED 0.708
Synth 5.698
Natural Product Likeliness 1.209
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.973
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.75
MDCK 0.0000226
BBB 0.992
PPB 0.638002
VDSS 2.209
FU 0.375418
CYP1A2-inh 0.062
CYP1A2-sub 0.489
CYP2c19-inh 0.137
CYP2c19-sub 0.969
CYP2c9-inh 0.086
CYP2c9-sub 0.226
CYP2d6-inh 0.841
CYP2d6-sub 0.861
CYP3a4-inh 0.695
CYP3a4-sub 0.899
CL 2.933
T12 0.111
hERG 0.63
Ames 0.012
ROA 0.839
SkinSen 0.058
Carcinogencity 0.151
EI 0.014
Respiratory 0.963
NR-Aromatase 0.017
Antiviral No
Prediction 0.615106