Chemoinformaics analysis of Sanguinarium Chloride


Molecular Weight 367.788 nRot 0
Heavy Atom Molecular Weight 353.676 nRig 29
Exact Molecular Weight 367.061 nRing 6
Solubility: LogS -8.561 nHRing 3
Solubility: LogP 5.224 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 4
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 26 No. of Aromatic Carbocycles 3
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 18
No. of Oxygen atom 4 No. of Arom Bond 21
nHA 4 APOL 49.2231
nHD 0 BPOL 22.6989
QED 0.365
Synth 2.899
Natural Product Likeliness 1.059
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 1
HIA 0.002
CACO-2 -5.062
MDCK 0.0000643
BBB 0.472
PPB 0.815838
VDSS 1.15
FU 0.0141868
CYP1A2-inh 0.985
CYP1A2-sub 0.198
CYP2c19-inh 0.888
CYP2c19-sub 0.605
CYP2c9-inh 0.079
CYP2c9-sub 0.842
CYP2d6-inh 0.987
CYP2d6-sub 0.939
CYP3a4-inh 0.793
CYP3a4-sub 0.106
CL 16.562
T12 0.128
hERG 0.037
Ames 0.954
ROA 0.047
SkinSen 0.772
Carcinogencity 0.966
EI 0.87
Respiratory 0.865
NR-Aromatase 0.635
Antiviral Yes
Prediction 0.64897