Chemoinformaics analysis of Estragole (Methyl Chavicol)


Molecular Weight 296.41 nRot 5
Heavy Atom Molecular Weight 272.218 nRig 7
Exact Molecular Weight 296.178 nRing 2
Solubility: LogS -2.42 nHRing 0
Solubility: LogP 2.844 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 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 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 2 APOL 51.007
nHD 1 BPOL 25.813
QED 0.638
Synth 2.101
Natural Product Likeliness 0.855
NR-PPAR-gamma 0.014
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.02
Pgp-sub 0
HIA 0.004
CACO-2 -4.397
MDCK 0.000032
BBB 0.268
PPB 0.942922
VDSS 0.634
FU 0.0260449
CYP1A2-inh 0.838
CYP1A2-sub 0.905
CYP2c19-inh 0.771
CYP2c19-sub 0.452
CYP2c9-inh 0.279
CYP2c9-sub 0.86
CYP2d6-inh 0.858
CYP2d6-sub 0.919
CYP3a4-inh 0.187
CYP3a4-sub 0.336
CL 14.667
T12 0.851
hERG 0.007
Ames 0.093
ROA 0.102
SkinSen 0.822
Carcinogencity 0.696
EI 0.989
Respiratory 0.283
NR-Aromatase 0.009
Antiviral No
Prediction 0.641965