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


Molecular Weight 558.888 nRot 28
Heavy Atom Molecular Weight 496.392 nRig 27
Exact Molecular Weight 558.465 nRing 1
Solubility: LogS -2.746 nHRing 0
Solubility: LogP 3.74 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 102 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 40 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 62 No. of Saturated Hetero Cycles 0
No. of Carbon atom 36 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 104.669
nHD 1 BPOL 66.5388
QED 0.647
Synth 3.986
Natural Product Likeliness 1.219
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.721
Pgp-sub 0.287
HIA 0.005
CACO-2 -5.171
MDCK 0.00000879
BBB 0.489
PPB 0.812431
VDSS 1.913
FU 0.0964665
CYP1A2-inh 0.024
CYP1A2-sub 0.925
CYP2c19-inh 0.042
CYP2c19-sub 0.947
CYP2c9-inh 0.004
CYP2c9-sub 0.232
CYP2d6-inh 0.436
CYP2d6-sub 0.947
CYP3a4-inh 0.092
CYP3a4-sub 0.928
CL 8
T12 0.52
hERG 0.929
Ames 0.066
ROA 0.322
SkinSen 0.433
Carcinogencity 0.018
EI 0.006
Respiratory 0.763
NR-Aromatase 0.121
Antiviral No
Prediction 0.615106