Chemoinformaics analysis of URIDINE-DIPHOSPHATE-GLUCURONIC-ACID


Molecular Weight 580.285 nRot 9
Heavy Atom Molecular Weight 558.109 nRig 24
Exact Molecular Weight 580.034 nRing 3
Solubility: LogS 0.014 nHRing 3
Solubility: LogP -4.043 No. of Aliphatic Rings 2
Acid Count 3 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 22 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 2
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 18 No. of Arom Bond 6
nHA 16 APOL 63.6154
nHD 9 BPOL 53.0506
QED 0.136
Synth 5.753
Natural Product Likeliness 1.046
NR-PPAR-gamma 0.003
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.578
HIA 0.999
CACO-2 -6.878
MDCK 0.000385431
BBB 0.658
PPB 0.0814844
VDSS 0.249
FU 0.686743
CYP1A2-inh 0
CYP1A2-sub 0.012
CYP2c19-inh 0.021
CYP2c19-sub 0.018
CYP2c9-inh 0
CYP2c9-sub 0.552
CYP2d6-inh 0.014
CYP2d6-sub 0.044
CYP3a4-inh 0.001
CYP3a4-sub 0
CL 1.503
T12 0.851
hERG 0.002
Ames 0.031
ROA 0.008
SkinSen 0.058
Carcinogencity 0.034
EI 0.005
Respiratory 0.111
NR-Aromatase 0.001
Antiviral Yes
Prediction 0.558271