Chemoinformaics analysis of Flavonoid (alpinetin)-Hyoscyamine


Molecular Weight 289.375 nRot 4
Heavy Atom Molecular Weight 266.191 nRig 16
Exact Molecular Weight 289.168 nRing 3
Solubility: LogS -2.033 nHRing 2
Solubility: LogP 1.877 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 2
No. of Carbon atom 17 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 4 APOL 47.2322
nHD 1 BPOL 27.3878
QED 0.861
Synth 3.937
Natural Product Likeliness 0.794
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.061
HIA 0.036
CACO-2 -4.885
MDCK 0.0000503
BBB 0.263
PPB 0.296838
VDSS 2.461
FU 0.762451
CYP1A2-inh 0.024
CYP1A2-sub 0.084
CYP2c19-inh 0.027
CYP2c19-sub 0.873
CYP2c9-inh 0.012
CYP2c9-sub 0.137
CYP2d6-inh 0.834
CYP2d6-sub 0.766
CYP3a4-inh 0.046
CYP3a4-sub 0.775
CL 10.3
T12 0.215
hERG 0.61
Ames 0.037
ROA 0.05
SkinSen 0.331
Carcinogencity 0.086
EI 0.01
Respiratory 0.74
NR-Aromatase 0.002
Antiviral Yes
Prediction 0.772464