Chemoinformaics analysis of BRACTEATIN 6-GLUCOSIDE


Molecular Weight 464.379 nRot 4
Heavy Atom Molecular Weight 444.219 nRig 24
Exact Molecular Weight 464.095 nRing 4
Solubility: LogS -2.706 nHRing 2
Solubility: LogP -0.406 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 12 No. of Arom Bond 12
nHA 12 APOL 58.0299
nHD 8 BPOL 26.1401
QED 0.209
Synth 4.156
Natural Product Likeliness 1.646
NR-PPAR-gamma 0.934
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.933
HIA 0.888
CACO-2 -6.348
MDCK 0.0000146
BBB 0.074
PPB 0.940413
VDSS 0.507
FU 0.0570376
CYP1A2-inh 0.123
CYP1A2-sub 0.023
CYP2c19-inh 0.015
CYP2c19-sub 0.05
CYP2c9-inh 0.012
CYP2c9-sub 0.064
CYP2d6-inh 0.017
CYP2d6-sub 0.146
CYP3a4-inh 0.055
CYP3a4-sub 0.019
CL 5.096
T12 0.787
hERG 0.019
Ames 0.818
ROA 0.536
SkinSen 0.846
Carcinogencity 0.715
EI 0.03
Respiratory 0.058
NR-Aromatase 0.583
Antiviral Yes
Prediction 0.941516