Chemoinformaics analysis of  Spinacetin-3-0-Rhamnoglucoside


Molecular Weight 654.574 nRot 8
Heavy Atom Molecular Weight 620.302 nRig 30
Exact Molecular Weight 654.18 nRing 5
Solubility: LogS -2.386 nHRing 3
Solubility: LogP 0.251 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 80 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 46 No. of Aromatic Carbocycles 2
nHetero 17 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 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 17 No. of Arom Bond 17
nHA 17 APOL 84.735
nHD 9 BPOL 47.129
QED 0.135
Synth 4.849
Natural Product Likeliness 1.921
NR-PPAR-gamma 0.105
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.007
Pgp-sub 0.998
HIA 0.829
CACO-2 -6.458
MDCK 0.000029
BBB 0.065
PPB 0.769012
VDSS 0.624
FU 0.246861
CYP1A2-inh 0.045
CYP1A2-sub 0.626
CYP2c19-inh 0.024
CYP2c19-sub 0.065
CYP2c9-inh 0.009
CYP2c9-sub 0.146
CYP2d6-inh 0.03
CYP2d6-sub 0.14
CYP3a4-inh 0.036
CYP3a4-sub 0.007
CL 1.831
T12 0.781
hERG 0.283
Ames 0.786
ROA 0.037
SkinSen 0.556
Carcinogencity 0.063
EI 0.224
Respiratory 0.027
NR-Aromatase 0.851
Antiviral Yes
Prediction 0.753416