Chemoinformaics analysis of NICOTINIC-ACID-N-ALPHA-L-ARABINOSIDE


Molecular Weight 158.241 nRot 7
Heavy Atom Molecular Weight 140.097 nRig 1
Exact Molecular Weight 158.131 nRing 0
Solubility: LogS -2.709 nHRing 0
Solubility: LogP 3.366 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 28.6363
nHD 1 BPOL 18.9257
QED 0.578
Synth 1.508
Natural Product Likeliness 0.63
NR-PPAR-gamma 0.922
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.026
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.823
MDCK 0.0000321
BBB 0.839
PPB 0.926681
VDSS 0.253
FU 0.0806977
CYP1A2-inh 0.069
CYP1A2-sub 0.484
CYP2c19-inh 0.025
CYP2c19-sub 0.68
CYP2c9-inh 0.065
CYP2c9-sub 0.971
CYP2d6-inh 0.009
CYP2d6-sub 0.138
CYP3a4-inh 0.007
CYP3a4-sub 0.038
CL 3.242
T12 0.799
hERG 0.017
Ames 0.006
ROA 0.088
SkinSen 0.355
Carcinogencity 0.148
EI 0.989
Respiratory 0.384
NR-Aromatase 0.012
Antiviral No
Prediction 0.94598