Chemoinformaics analysis of Scutellarein 7-Rutinoside


Molecular Weight 594.522 nRot 6
Heavy Atom Molecular Weight 564.282 nRig 30
Exact Molecular Weight 594.158 nRing 5
Solubility: LogS -3.176 nHRing 3
Solubility: LogP -0.465 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 2
nHetero 15 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 15 No. of Arom Bond 17
nHA 15 APOL 77.1238
nHD 9 BPOL 39.6442
QED 0.149
Synth 4.715
Natural Product Likeliness 1.906
NR-PPAR-gamma 0.967
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.979
HIA 0.952
CACO-2 -6.336
MDCK 0.0000463
BBB 0.132
PPB 0.78706
VDSS 0.642
FU 0.16629
CYP1A2-inh 0.008
CYP1A2-sub 0.029
CYP2c19-inh 0.009
CYP2c19-sub 0.059
CYP2c9-inh 0.001
CYP2c9-sub 0.251
CYP2d6-inh 0.004
CYP2d6-sub 0.154
CYP3a4-inh 0.005
CYP3a4-sub 0.005
CL 1.138
T12 0.361
hERG 0.058
Ames 0.645
ROA 0.043
SkinSen 0.043
Carcinogencity 0.55
EI 0.006
Respiratory 0.018
NR-Aromatase 0.93
Antiviral Yes
Prediction 0.760243