Chemoinformaics analysis of  Nicotinic-Acid-N-Alpha-L-Arabinoside


Molecular Weight 255.226 nRot 2
Heavy Atom Molecular Weight 242.122 nRig 13
Exact Molecular Weight 255.074 nRing 2
Solubility: LogS -0.474 nHRing 2
Solubility: LogP -2.268 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 1
No. of Carbon atom 11 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 6 APOL 32.9503
nHD 3 BPOL 18.2237
QED 0.484
Synth 4.532
Natural Product Likeliness 0.982
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.444
HIA 0.971
CACO-2 -5.735
MDCK 0.000795659
BBB 0.732
PPB 0.0939898
VDSS 0.356
FU 0.909729
CYP1A2-inh 0.009
CYP1A2-sub 0.045
CYP2c19-inh 0.01
CYP2c19-sub 0.059
CYP2c9-inh 0.001
CYP2c9-sub 0.074
CYP2d6-inh 0.012
CYP2d6-sub 0.097
CYP3a4-inh 0.003
CYP3a4-sub 0.01
CL 1.637
T12 0.862
hERG 0.012
Ames 0.036
ROA 0.04
SkinSen 0.04
Carcinogencity 0.032
EI 0.018
Respiratory 0.012
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.791943