Chemoinformaics analysis of PETUNIDIN-3-O-BETA-D-GLUCOSIDE


Molecular Weight 479.414 nRot 5
Heavy Atom Molecular Weight 456.23 nRig 23
Exact Molecular Weight 479.118 nRing 4
Solubility: LogS -3.076 nHRing 2
Solubility: LogP 0.022 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 12 No. of Arom Bond 17
nHA 11 APOL 61.7002
nHD 8 BPOL 30.0178
QED 0.185
Synth 4.309
Natural Product Likeliness 2.1
NR-PPAR-gamma 0.945
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.952
HIA 0.847
CACO-2 -6.364
MDCK 0.0000148
BBB 0.099
PPB 0.840411
VDSS 0.99
FU 0.196331
CYP1A2-inh 0.05
CYP1A2-sub 0.071
CYP2c19-inh 0.008
CYP2c19-sub 0.058
CYP2c9-inh 0.001
CYP2c9-sub 0.141
CYP2d6-inh 0.009
CYP2d6-sub 0.203
CYP3a4-inh 0.005
CYP3a4-sub 0.01
CL 8.72
T12 0.903
hERG 0.046
Ames 0.704
ROA 0.055
SkinSen 0.282
Carcinogencity 0.037
EI 0.023
Respiratory 0.054
NR-Aromatase 0.917
Antiviral Yes
Prediction 0.852534