Chemoinformaics analysis of matricaria methyl ester


Molecular Weight 172.183 nRot 1
Heavy Atom Molecular Weight 164.119 nRig 5
Exact Molecular Weight 172.052 nRing 0
Solubility: LogS -3.369 nHRing 0
Solubility: LogP 3.167 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 2 APOL 25.3083
nHD 0 BPOL 10.6297
QED 0.331
Synth 3.677
Natural Product Likeliness 2.654
NR-PPAR-gamma 0.078
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.007
Pgp-sub 0
HIA 0.874
CACO-2 -4.321
MDCK 0.000108812
BBB 0.003
PPB 1.01798
VDSS 0.915
FU 0.0346455
CYP1A2-inh 0.983
CYP1A2-sub 0.67
CYP2c19-inh 0.915
CYP2c19-sub 0.69
CYP2c9-inh 0.896
CYP2c9-sub 0.088
CYP2d6-inh 0.62
CYP2d6-sub 0.103
CYP3a4-inh 0.846
CYP3a4-sub 0.259
CL 10.107
T12 0.431
hERG 0
Ames 0.665
ROA 0.878
SkinSen 0.958
Carcinogencity 0.5
EI 0.968
Respiratory 0.495
NR-Aromatase 0.854
Antiviral No
Prediction 0.737821