Chemoinformaics analysis of cyclo-dopa 5-O-glucoside


Molecular Weight 357.315 nRot 4
Heavy Atom Molecular Weight 338.163 nRig 16
Exact Molecular Weight 357.106 nRing 3
Solubility: LogS -1.866 nHRing 2
Solubility: LogP -1.844 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 9 No. of Arom Bond 6
nHA 9 APOL 46.0371
nHD 7 BPOL 23.9709
QED 0.289
Synth 4.141
Natural Product Likeliness 1.827
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.692
HIA 0.886
CACO-2 -6.147
MDCK 0.00027485
BBB 0.722
PPB 0.298607
VDSS 0.654
FU 0.592915
CYP1A2-inh 0.044
CYP1A2-sub 0.037
CYP2c19-inh 0.011
CYP2c19-sub 0.067
CYP2c9-inh 0.001
CYP2c9-sub 0.21
CYP2d6-inh 0.003
CYP2d6-sub 0.2
CYP3a4-inh 0.004
CYP3a4-sub 0.006
CL 1.51
T12 0.783
hERG 0.025
Ames 0.318
ROA 0.026
SkinSen 0.049
Carcinogencity 0.087
EI 0.009
Respiratory 0.43
NR-Aromatase 0.025
Antiviral No
Prediction 0.564858