Chemoinformaics analysis of MALVIDIN-3-CHLOROGENIC-ACID-GLUCOSIDE


Molecular Weight 823.777 nRot 11
Heavy Atom Molecular Weight 780.433 nRig 39
Exact Molecular Weight 823.244 nRing 6
Solubility: LogS -3.045 nHRing 2
Solubility: LogP 2.95 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 102 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 59 No. of Aromatic Carbocycles 3
nHetero 18 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 43 No. of Saturated Hetero Cycles 1
No. of Carbon atom 41 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 22
No. of Oxygen atom 18 No. of Arom Bond 23
nHA 17 APOL 111.578
nHD 10 BPOL 55.2899
QED 0.045
Synth 5.555
Natural Product Likeliness 1.938
NR-PPAR-gamma 0.984
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.996
HIA 0.93
CACO-2 -6.432
MDCK 0.0000107
BBB 0.066
PPB 0.940879
VDSS 0.744
FU 0.0814498
CYP1A2-inh 0.019
CYP1A2-sub 0.051
CYP2c19-inh 0.014
CYP2c19-sub 0.057
CYP2c9-inh 0.004
CYP2c9-sub 0.414
CYP2d6-inh 0.008
CYP2d6-sub 0.217
CYP3a4-inh 0.039
CYP3a4-sub 0.041
CL 7.588
T12 0.626
hERG 0.046
Ames 0.395
ROA 0.084
SkinSen 0.036
Carcinogencity 0.093
EI 0.006
Respiratory 0.009
NR-Aromatase 0.867
Antiviral Yes
Prediction 0.89167