Chemoinformaics analysis of MATRICARIANOL-ACETATE


Molecular Weight 188.226 nRot 2
Heavy Atom Molecular Weight 176.13 nRig 5
Exact Molecular Weight 188.084 nRing 0
Solubility: LogS -2.656 nHRing 0
Solubility: LogP 2.882 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 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 12 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 29.6455
nHD 0 BPOL 14.6425
QED 0.487
Synth 3.737
Natural Product Likeliness 2.602
NR-PPAR-gamma 0.063
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.01
Pgp-sub 0
HIA 0.069
CACO-2 -4.194
MDCK 0.0000497
BBB 0.013
PPB 0.992606
VDSS 1.213
FU 0.0276257
CYP1A2-inh 0.985
CYP1A2-sub 0.151
CYP2c19-inh 0.96
CYP2c19-sub 0.567
CYP2c9-inh 0.941
CYP2c9-sub 0.545
CYP2d6-inh 0.904
CYP2d6-sub 0.158
CYP3a4-inh 0.893
CYP3a4-sub 0.363
CL 4.928
T12 0.709
hERG 0.013
Ames 0.945
ROA 0.953
SkinSen 0.978
Carcinogencity 0.846
EI 0.985
Respiratory 0.953
NR-Aromatase 0.823
Antiviral No
Prediction 0.65495