Chemoinformaics analysis of Cyanidin 3-O-beta-D-sambubioside


Molecular Weight 581.503 nRot 6
Heavy Atom Molecular Weight 552.271 nRig 21
Exact Molecular Weight 581.15 nRing 5
Solubility: LogS -6.36 nHRing 3
Solubility: LogP 7.684 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 70 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 2
nHetero 15 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 29 No. of Saturated Hetero Cycles 2
No. of Carbon atom 26 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 15 No. of Arom Bond 17
nHA 14 APOL 74.787
nHD 10 BPOL 37.773
QED 0.47
Synth 4.437
Natural Product Likeliness 2.475
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.388
Pgp-sub 0
HIA 0.004
CACO-2 -4.733
MDCK 0.00000886
BBB 0.606
PPB 0.955297
VDSS 6.603
FU 0.0141521
CYP1A2-inh 0.071
CYP1A2-sub 0.285
CYP2c19-inh 0.095
CYP2c19-sub 0.868
CYP2c9-inh 0.109
CYP2c9-sub 0.267
CYP2d6-inh 0.013
CYP2d6-sub 0.494
CYP3a4-inh 0.25
CYP3a4-sub 0.31
CL 16.147
T12 0.02
hERG 0.041
Ames 0.021
ROA 0.024
SkinSen 0.253
Carcinogencity 0.043
EI 0.013
Respiratory 0.624
NR-Aromatase 0.138
Antiviral Yes
Prediction 0.811625