Chemoinformaics analysis of Peonidin chloride


Molecular Weight 336.727 nRot 2
Heavy Atom Molecular Weight 323.623 nRig 17
Exact Molecular Weight 336.04 nRing 3
Solubility: LogS -3.498 nHRing 1
Solubility: LogP 3.193 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 5 APOL 42.3803
nHD 4 BPOL 16.5137
QED 0.542
Synth 2.916
Natural Product Likeliness 1.602
NR-PPAR-gamma 0.883
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.009
Pgp-sub 0.305
HIA 0.012
CACO-2 -5.057
MDCK 0.00000865
BBB 0.008
PPB 0.965842
VDSS 0.652
FU 0.0657317
CYP1A2-inh 0.904
CYP1A2-sub 0.852
CYP2c19-inh 0.057
CYP2c19-sub 0.055
CYP2c9-inh 0.144
CYP2c9-sub 0.818
CYP2d6-inh 0.343
CYP2d6-sub 0.587
CYP3a4-inh 0.238
CYP3a4-sub 0.102
CL 12.058
T12 0.922
hERG 0.076
Ames 0.414
ROA 0.092
SkinSen 0.883
Carcinogencity 0.073
EI 0.939
Respiratory 0.273
NR-Aromatase 0.913
Antiviral Yes
Prediction 0.749859