Chemoinformaics analysis of Estragol (methyl chavicol)


Molecular Weight 148.205 nRot 3
Heavy Atom Molecular Weight 136.109 nRig 7
Exact Molecular Weight 148.089 nRing 1
Solubility: LogS -3.37 nHRing 0
Solubility: LogP 2.99 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 25.5035
nHD 0 BPOL 13.7745
QED 0.598
Synth 1.635
Natural Product Likeliness 0.374
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0
HIA 0.004
CACO-2 -4.308
MDCK 0.0000275
BBB 0.659
PPB 0.913521
VDSS 1.054
FU 0.0243967
CYP1A2-inh 0.967
CYP1A2-sub 0.946
CYP2c19-inh 0.941
CYP2c19-sub 0.752
CYP2c9-inh 0.545
CYP2c9-sub 0.864
CYP2d6-inh 0.842
CYP2d6-sub 0.927
CYP3a4-inh 0.441
CYP3a4-sub 0.498
CL 12.054
T12 0.577
hERG 0.044
Ames 0.142
ROA 0.031
SkinSen 0.877
Carcinogencity 0.738
EI 0.984
Respiratory 0.109
NR-Aromatase 0.006
Antiviral No
Prediction 0.912744