Chemoinformaics analysis of MALVIDIN-3-RHAMNOSIDE-5-GLUCOSIDE


Molecular Weight 639.583 nRot 8
Heavy Atom Molecular Weight 604.303 nRig 29
Exact Molecular Weight 639.192 nRing 5
Solubility: LogS -2.879 nHRing 3
Solubility: LogP -0.354 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 80 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 45 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 35 No. of Saturated Hetero Cycles 2
No. of Carbon atom 29 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 16 No. of Arom Bond 17
nHA 15 APOL 84.5998
nHD 9 BPOL 47.2642
QED 0.137
Synth 4.956
Natural Product Likeliness 1.728
NR-PPAR-gamma 0.932
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.994
HIA 0.931
CACO-2 -6.429
MDCK 0.0000952
BBB 0.384
PPB 0.665096
VDSS 0.658
FU 0.38648
CYP1A2-inh 0.008
CYP1A2-sub 0.073
CYP2c19-inh 0.003
CYP2c19-sub 0.349
CYP2c9-inh 0
CYP2c9-sub 0.17
CYP2d6-inh 0.001
CYP2d6-sub 0.209
CYP3a4-inh 0.002
CYP3a4-sub 0.005
CL 2.493
T12 0.463
hERG 0.01
Ames 0.509
ROA 0.031
SkinSen 0.012
Carcinogencity 0.084
EI 0.004
Respiratory 0.023
NR-Aromatase 0.873
Antiviral Yes
Prediction 0.818883