Chemoinformaics analysis of DELPHINIDIN-3-O-RHAMNOSIDE


Molecular Weight 484.841 nRot 3
Heavy Atom Molecular Weight 463.673 nRig 23
Exact Molecular Weight 484.077 nRing 4
Solubility: LogS -3.635 nHRing 2
Solubility: LogP 0.933 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 12 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 11 No. of Arom Bond 17
nHA 10 APOL 60.0747
nHD 8 BPOL 26.2753
QED 0.211
Synth 4.38
Natural Product Likeliness 2.086
NR-PPAR-gamma 0.963
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.761
HIA 0.707
CACO-2 -6.37
MDCK 0.00000521
BBB 0.013
PPB 0.888219
VDSS 0.835
FU 0.137011
CYP1A2-inh 0.105
CYP1A2-sub 0.061
CYP2c19-inh 0.012
CYP2c19-sub 0.051
CYP2c9-inh 0.003
CYP2c9-sub 0.135
CYP2d6-inh 0.015
CYP2d6-sub 0.185
CYP3a4-inh 0.009
CYP3a4-sub 0.014
CL 9.623
T12 0.889
hERG 0.019
Ames 0.734
ROA 0.056
SkinSen 0.771
Carcinogencity 0.063
EI 0.226
Respiratory 0.073
NR-Aromatase 0.93
Antiviral Yes
Prediction 0.798113