Chemoinformaics analysis of CYANIDIN-3-SAMBUBIOSIDE


Molecular Weight 616.956 nRot 6
Heavy Atom Molecular Weight 587.724 nRig 29
Exact Molecular Weight 616.12 nRing 5
Solubility: LogS -2.709 nHRing 3
Solubility: LogP -0.726 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 71 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 2
nHetero 16 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 76.967
nHD 10 BPOL 37.773
QED 0.122
Synth 4.912
Natural Product Likeliness 2.169
NR-PPAR-gamma 0.935
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.941
HIA 0.969
CACO-2 -6.426
MDCK 0.0000313
BBB 0.312
PPB 0.830299
VDSS 0.712
FU 0.25203
CYP1A2-inh 0.015
CYP1A2-sub 0.018
CYP2c19-inh 0.007
CYP2c19-sub 0.051
CYP2c9-inh 0.001
CYP2c9-sub 0.096
CYP2d6-inh 0.002
CYP2d6-sub 0.165
CYP3a4-inh 0.006
CYP3a4-sub 0.003
CL 1.458
T12 0.643
hERG 0.008
Ames 0.635
ROA 0.062
SkinSen 0.046
Carcinogencity 0.116
EI 0.014
Respiratory 0.017
NR-Aromatase 0.934
Antiviral Yes
Prediction 0.558753