Chemoinformaics analysis of 11,13-Dehydrodesacetyl-Matricarin


Molecular Weight 260.289 nRot 0
Heavy Atom Molecular Weight 244.161 nRig 16
Exact Molecular Weight 260.105 nRing 3
Solubility: LogS -3.422 nHRing 1
Solubility: LogP 2.178 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 35 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 38.9267
nHD 1 BPOL 19.5233
QED 0.764
Synth 4.027
Natural Product Likeliness 1.703
NR-PPAR-gamma 0.6
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.359
HIA 0.022
CACO-2 -4.868
MDCK 0.00000652
BBB 0.055
PPB 0.918765
VDSS 0.923
FU 0.0533003
CYP1A2-inh 0.358
CYP1A2-sub 0.924
CYP2c19-inh 0.027
CYP2c19-sub 0.675
CYP2c9-inh 0.167
CYP2c9-sub 0.796
CYP2d6-inh 0.014
CYP2d6-sub 0.216
CYP3a4-inh 0.059
CYP3a4-sub 0.165
CL 3.539
T12 0.426
hERG 0.003
Ames 0.112
ROA 0.67
SkinSen 0.502
Carcinogencity 0.675
EI 0.157
Respiratory 0.572
NR-Aromatase 0.937
Antiviral Yes
Prediction 0.582926