Chemoinformaics analysis of ADENOSINE-DIPHOSPHATE-D-RIBOSE


Molecular Weight 559.318 nRot 9
Heavy Atom Molecular Weight 536.134 nRig 25
Exact Molecular Weight 559.072 nRing 4
Solubility: LogS -0.16 nHRing 4
Solubility: LogP -4.166 No. of Aliphatic Rings 2
Acid Count 2 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 21 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 2
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 5 No. of Arom Atom 9
No. of Oxygen atom 14 No. of Arom Bond 10
nHA 17 APOL 64.3742
nHD 8 BPOL 53.7298
QED 0.15
Synth 6.035
Natural Product Likeliness 0.868
NR-PPAR-gamma 0.014
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.96
HIA 0.999
CACO-2 -6.507
MDCK 0.0000646
BBB 0.707
PPB 0.120099
VDSS 0.398
FU 0.706818
CYP1A2-inh 0
CYP1A2-sub 0.109
CYP2c19-inh 0.042
CYP2c19-sub 0.031
CYP2c9-inh 0.001
CYP2c9-sub 0.277
CYP2d6-inh 0.007
CYP2d6-sub 0.049
CYP3a4-inh 0.004
CYP3a4-sub 0.001
CL 1.432
T12 0.849
hERG 0.019
Ames 0.085
ROA 0.129
SkinSen 0.103
Carcinogencity 0.406
EI 0.006
Respiratory 0.83
NR-Aromatase 0.009
Antiviral Yes
Prediction 0.527899