Chemoinformaics analysis of DELPHINIDIN-3,5-DIGLUCOSIDE


Molecular Weight 626.52 nRot 7
Heavy Atom Molecular Weight 596.28 nRig 30
Exact Molecular Weight 626.148 nRing 5
Solubility: LogS -2.209 nHRing 3
Solubility: LogP -1.676 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 74 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 44 No. of Aromatic Carbocycles 1
nHetero 17 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 17 No. of Arom Bond 16
nHA 17 APOL 78.7278
nHD 11 BPOL 39.6442
QED 0.116
Synth 5.004
Natural Product Likeliness 1.336
NR-PPAR-gamma 0.878
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.985
HIA 0.97
CACO-2 -6.469
MDCK 0.000116263
BBB 0.4
PPB 0.738795
VDSS 0.554
FU 0.246202
CYP1A2-inh 0.016
CYP1A2-sub 0.01
CYP2c19-inh 0.003
CYP2c19-sub 0.047
CYP2c9-inh 0
CYP2c9-sub 0.062
CYP2d6-inh 0.001
CYP2d6-sub 0.126
CYP3a4-inh 0.006
CYP3a4-sub 0.002
CL 1.428
T12 0.621
hERG 0.021
Ames 0.569
ROA 0.038
SkinSen 0.017
Carcinogencity 0.042
EI 0.004
Respiratory 0.01
NR-Aromatase 0.721
Antiviral Yes
Prediction 0.807622