Chemoinformaics analysis of trans-Zeatin glucoside


Molecular Weight 381.389 nRot 6
Heavy Atom Molecular Weight 358.205 nRig 18
Exact Molecular Weight 381.165 nRing 3
Solubility: LogS -1.593 nHRing 3
Solubility: LogP -1.128 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 No. of Saturated Rings 1
No. of Nitrogen atom 5 No. of Arom Atom 9
No. of Oxygen atom 6 No. of Arom Bond 10
nHA 11 APOL 52.3682
nHD 6 BPOL 30.5098
QED 0.311
Synth 4.663
Natural Product Likeliness 1.563
NR-PPAR-gamma 0.009
Lipinski Rejected
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.99
HIA 0.981
CACO-2 -5.719
MDCK 0.00000765
BBB 0.456
PPB 0.35928
VDSS 0.645
FU 0.695962
CYP1A2-inh 0.032
CYP1A2-sub 0.119
CYP2c19-inh 0.019
CYP2c19-sub 0.057
CYP2c9-inh 0.001
CYP2c9-sub 0.175
CYP2d6-inh 0.012
CYP2d6-sub 0.037
CYP3a4-inh 0.017
CYP3a4-sub 0.061
CL 4.51
T12 0.928
hERG 0.024
Ames 0.075
ROA 0.336
SkinSen 0.125
Carcinogencity 0.045
EI 0.019
Respiratory 0.387
NR-Aromatase 0.904
Antiviral No
Prediction 0.538199