Chemoinformaics analysis of CYANIDIN-3-O-RHAMNOSIDE


Molecular Weight 433.389 nRot 3
Heavy Atom Molecular Weight 412.221 nRig 23
Exact Molecular Weight 433.113 nRing 4
Solubility: LogS -3.806 nHRing 2
Solubility: LogP 1.379 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 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 16
No. of Oxygen atom 10 No. of Arom Bond 17
nHA 9 APOL 57.0927
nHD 7 BPOL 26.2753
QED 0.237
Synth 4.261
Natural Product Likeliness 2.119
NR-PPAR-gamma 0.948
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.82
HIA 0.583
CACO-2 -6.244
MDCK 0.00000531
BBB 0.024
PPB 0.914829
VDSS 0.774
FU 0.111895
CYP1A2-inh 0.13
CYP1A2-sub 0.072
CYP2c19-inh 0.017
CYP2c19-sub 0.056
CYP2c9-inh 0.004
CYP2c9-sub 0.294
CYP2d6-inh 0.066
CYP2d6-sub 0.218
CYP3a4-inh 0.015
CYP3a4-sub 0.023
CL 11.482
T12 0.834
hERG 0.007
Ames 0.785
ROA 0.099
SkinSen 0.204
Carcinogencity 0.219
EI 0.247
Respiratory 0.06
NR-Aromatase 0.94
Antiviral Yes
Prediction 0.852528