Chemoinformaics analysis of SCUTELLAREIN 6-XYLOSIDE


Molecular Weight 418.354 nRot 3
Heavy Atom Molecular Weight 400.21 nRig 24
Exact Molecular Weight 418.09 nRing 4
Solubility: LogS -3.878 nHRing 2
Solubility: LogP 0.775 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 10 No. of Arom Bond 17
nHA 10 APOL 53.4223
nHD 6 BPOL 24.1337
QED 0.35
Synth 3.875
Natural Product Likeliness 1.923
NR-PPAR-gamma 0.957
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.922
HIA 0.737
CACO-2 -5.92
MDCK 0.00000571
BBB 0.028
PPB 0.912039
VDSS 0.831
FU 0.100552
CYP1A2-inh 0.077
CYP1A2-sub 0.053
CYP2c19-inh 0.023
CYP2c19-sub 0.056
CYP2c9-inh 0.023
CYP2c9-sub 0.493
CYP2d6-inh 0.037
CYP2d6-sub 0.187
CYP3a4-inh 0.044
CYP3a4-sub 0.028
CL 2.377
T12 0.563
hERG 0.073
Ames 0.676
ROA 0.055
SkinSen 0.368
Carcinogencity 0.32
EI 0.069
Respiratory 0.052
NR-Aromatase 0.915
Antiviral Yes
Prediction 0.920827