Chemoinformaics analysis of E-FERULIC-ACID-OCTACOSYL-ESTER


Molecular Weight 308.506 nRot 16
Heavy Atom Molecular Weight 272.218 nRig 3
Exact Molecular Weight 308.272 nRing 0
Solubility: LogS -5.797 nHRing 0
Solubility: LogP 7.382 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 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 59.0085
nHD 1 BPOL 36.9835
QED 0.255
Synth 2.4
Natural Product Likeliness 1.196
NR-PPAR-gamma 0.922
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0
HIA 0.007
CACO-2 -4.895
MDCK 0.0000186
BBB 0.077
PPB 0.990723
VDSS 0.779
FU 0.0106659
CYP1A2-inh 0.329
CYP1A2-sub 0.19
CYP2c19-inh 0.246
CYP2c19-sub 0.325
CYP2c9-inh 0.21
CYP2c9-sub 0.991
CYP2d6-inh 0.011
CYP2d6-sub 0.207
CYP3a4-inh 0.217
CYP3a4-sub 0.031
CL 1.861
T12 0.58
hERG 0.145
Ames 0.021
ROA 0.159
SkinSen 0.977
Carcinogencity 0.168
EI 0.957
Respiratory 0.957
NR-Aromatase 0.605
Antiviral No
Prediction 0.560847